2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide

C35H28ClF6N7O4S — CID 154629061

About 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide

2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide (PubChem CID 154629061) has the molecular formula C35H28ClF6N7O4S and a molecular weight of 792.16 g/mol. Its IUPAC name is 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide
• PubChem CID: 154629061
• Molecular Formula: C35H28ClF6N7O4S
• Molecular Weight: 792.16 g/mol
• Exact Mass: 791.15
• IUPAC Name: 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide
• SMILES: CC1(S(=O)(=O)NC(=O)c2cc(-c3cc4[nH]ncc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc2Cl)CC1
• InChI: InChI=1S/C35H28ClF6N7O4S/c1-34(4-5-34)54(52,53)48-33(51)21-9-16(2-3-23(21)36)19-12-24-26(13-43-46-24)45-29(19)25(8-15-6-17(37)10-18(38)7-15)44-27(50)14-49-31-28(30(47-49)32(39)40)20-11-22(20)35(31,41)42/h2-3,6-7,9-10,12-13,20,22,25,32H,4-5,8,11,14H2,1H3,(H,43,46)(H,44,50)(H,48,51)/t20-,22+,25-/m0/s1
• InChIKey: KVLZALGADUQVAL-HOKHCIIBSA-N
• XLogP: 6.61
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.16
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide?

The IUPAC name of 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide (CID 154629061) is 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide.

What is the SMILES notation for 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide?

The canonical SMILES for 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide is CC1(S(=O)(=O)NC(=O)c2cc(-c3cc4[nH]ncc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)ccc2Cl)CC1.

What is the InChIKey of 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide?

The InChIKey is KVLZALGADUQVAL-HOKHCIIBSA-N. The full InChI is InChI=1S/C35H28ClF6N7O4S/c1-34(4-5-34)54(52,53)48-33(51)21-9-16(2-3-23(21)36)19-12-24-26(13-43-46-24)45-29(19)25(8-15-6-17(37)10-18(38)7-15)44-27(50)14-49-31-28(30(47-49)32(39)40)20-11-22(20)35(31,41)42/h2-3,6-7,9-10,12-13,20,22,25,32H,4-5,8,11,14H2,1H3,(H,43,46)(H,44,50)(H,48,51)/t20-,22+,25-/m0/s1.

What are the key properties of 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide?

2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide has a molecular weight of 792.16 g/mol, XLogP of 6.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[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]-N-(1-methylcyclopropyl)sulfonylbenzamide is sourced from PubChem (CID 154629061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).