5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid

C31H21F7N6O3 — CID 156662078

About 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid

5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid (PubChem CID 156662078) has the molecular formula C31H21F7N6O3 and a molecular weight of 658.53 g/mol. Its IUPAC name is 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid
• PubChem CID: 156662078
• Molecular Formula: C31H21F7N6O3
• Molecular Weight: 658.53 g/mol
• Exact Mass: 658.16
• IUPAC Name: 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(F)c(C(=O)O)c1
• InChI: InChI=1S/C31H21F7N6O3/c32-14-3-12(4-15(33)7-14)5-22(40-24(45)11-44-28-25(27(43-44)29(35)36)17-8-19(17)31(28,37)38)26-16(9-21-23(41-26)10-39-42-21)13-1-2-20(34)18(6-13)30(46)47/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H,39,42)(H,40,45)(H,46,47)/t17-,19?,22?/m0/s1
• InChIKey: FPBOCFSCONYSGY-QXAHSBQVSA-N
• XLogP: 6.18
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid?

The IUPAC name of 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid (CID 156662078) is 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid?

The canonical SMILES for 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc(F)c(C(=O)O)c1.

What is the InChIKey of 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid?

The InChIKey is FPBOCFSCONYSGY-QXAHSBQVSA-N. The full InChI is InChI=1S/C31H21F7N6O3/c32-14-3-12(4-15(33)7-14)5-22(40-24(45)11-44-28-25(27(43-44)29(35)36)17-8-19(17)31(28,37)38)26-16(9-21-23(41-26)10-39-42-21)13-1-2-20(34)18(6-13)30(46)47/h1-4,6-7,9-10,17,19,22,29H,5,8,11H2,(H,39,42)(H,40,45)(H,46,47)/t17-,19?,22?/m0/s1.

What are the key properties of 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid?

5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid has a molecular weight of 658.53 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[[2-[(2S)-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]-2-fluorobenzoic acid is sourced from PubChem (CID 156662078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).