Compound 142
  CheckMol                        TMF02:r0:m0
MF=C16H18F6N5O5P MW=505.32
 33 34  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    1.4900   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.9578   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -0.4967   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.5203   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    6.8113   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    5.5223   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9666    5.5342   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.2133    4.2334   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2216    6.8468   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    4.2452   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.4802    2.9445   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.0020    2.9563   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.6555   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    1.6673   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.3784   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.3902   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -0.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257   -2.1995   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -3.4884   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393   -2.1877   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961   -0.8751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3079   -3.4766   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8097   -0.8632   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -8.8216   -3.4648   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8267    0.2602   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -9.5784   -2.1522   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -11.2102   -0.3429   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
  -11.0565   -1.8329   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -12.1799   -2.8262   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1866   -3.9259   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3033   -3.8195   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1969   -1.7028   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8 02  0  1  0  0
  7  9 01  0  1  0  0
  8 10  1  0  0  0  0
  8 11 01  0  1  0  0
  9 12 02  0  1  0  0
 11 13 02  0  1  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  1  0  0
 21 23  1  0  1  0  0
 22 24  1  0  1  0  0
 23 25  1  0  1  0  0
 24 26 02  0  1  0  0
 24 27 01  0  2  0  0
 26 28 01  0  1  0  0
 27 29 01  0  1  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 12 13 01  0  1  0  0
 25 27  1  0  1  0  0
 28 29 02  0  1  0  0
M  END

2D Structure

Sitagliptin

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Chemical Name - Sitagliptin
Mol Weight - 407.317
Smiles - N[C@@H](CC(N1Cc2nnc(C(F)(F)F)n2CC1)=O)Cc(c(F)c1)cc(F)c1F.OP(O)(O)=O

Property Name	Property Value
Mol Name	Sitagliptin
Molweight	407.317
Monoisotopic Mass	407.118078
Clogp	1.5969
Clogs	-1.516
H Acceptors	6
H Donors	1
Total Surface Area	272.62
Relative Psa	0.22254
Polar Surface Area	77.04
Druglikeness	-9.1713
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.52958
Molecular Complexity	0.81812
Fragments	2
Non H Atoms	28
Non Ch Atoms	12
Electronegative Atoms	12
Stereo Centers	1
Rotatable Bonds	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3 Atoms	8
Symmetric Atoms	2
Amides	1
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	3
Basic Nitrogens	1
Smiles	N[C@@H](CC(N1Cc2nnc(C(F)(F)F)n2CC1)=O)Cc(c(F)c1)cc(F)c1F.OP(O)(O)=O
InChIKey	InChI=1S/C16H15F6N5O.H3O4P/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m1./s1
InChI	IQFYVLUXQXSJJN-SBSPUUFOSA-N

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1 — Sitagliptin | 2 — Sitagliptin