3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid

C31H22F6N6O3 — CID 135372161

IUPAC3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C31H22F6N6O3/c32-16-4-13(5-17(33)8-16)6-22(26-18(10-21-23(40-26)11-38-41-21)14-2-1-3-15(7-14)30(45)46)39-24(44)12-43-28-25(27(42-43)29(34)35)19-9-20(19)31(28,36)37/h1-5,7-8,10-11,19-20,22,29H,6,9,12H2,(H,38,41)(H,39,44)(H,45,46)/t19-,20+,22-/m0/s1
InChIKeyNWXMRJWHDMGOAZ-VWPQPMDRSA-N
MW640.54 g/mol
LogP6.04
Rot. Bonds9

About 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid

3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid (PubChem CID 135372161) has the molecular formula C31H22F6N6O3 and a molecular weight of 640.54 g/mol. Its IUPAC name is 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
PubChem CID135372161
Molecular FormulaC31H22F6N6O3
Molecular Weight640.54 g/mol
Exact Mass640.17
IUPAC Name3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C31H22F6N6O3/c32-16-4-13(5-17(33)8-16)6-22(26-18(10-21-23(40-26)11-38-41-21)14-2-1-3-15(7-14)30(45)46)39-24(44)12-43-28-25(27(42-43)29(34)35)19-9-20(19)31(28,36)37/h1-5,7-8,10-11,19-20,22,29H,6,9,12H2,(H,38,41)(H,39,44)(H,45,46)/t19-,20+,22-/m0/s1
InChIKeyNWXMRJWHDMGOAZ-VWPQPMDRSA-N
XLogP6.04
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid?
The IUPAC name of 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid (CID 135372161) is 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid?
The canonical SMILES for 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid is O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid?
The InChIKey is NWXMRJWHDMGOAZ-VWPQPMDRSA-N. The full InChI is InChI=1S/C31H22F6N6O3/c32-16-4-13(5-17(33)8-16)6-22(26-18(10-21-23(40-26)11-38-41-21)14-2-1-3-15(7-14)30(45)46)39-24(44)12-43-28-25(27(42-43)29(34)35)19-9-20(19)31(28,36)37/h1-5,7-8,10-11,19-20,22,29H,6,9,12H2,(H,38,41)(H,39,44)(H,45,46)/t19-,20+,22-/m0/s1.
What are the key properties of 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid?
3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid has a molecular weight of 640.54 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[4,5-b]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 135372161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).