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-methylsulfonylbenzamide

C32H24ClF6N7O4S — CID 154628991

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-methylsulfonylbenzamide

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-methylsulfonylbenzamide (PubChem CID 154628991) has the molecular formula C32H24ClF6N7O4S and a molecular weight of 752.10 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-methylsulfonylbenzamide.

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-methylsulfonylbenzamide
• PubChem CID: 154628991
• Molecular Formula: C32H24ClF6N7O4S
• Molecular Weight: 752.10 g/mol
• Exact Mass: 751.12
• 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-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(-c2cc3[nH]ncc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1Cl
• InChI: InChI=1S/C32H24ClF6N7O4S/c1-51(49,50)45-31(48)19-7-14(2-3-21(19)33)17-10-22-24(11-40-43-22)42-27(17)23(6-13-4-15(34)8-16(35)5-13)41-25(47)12-46-29-26(28(44-46)30(36)37)18-9-20(18)32(29,38)39/h2-5,7-8,10-11,18,20,23,30H,6,9,12H2,1H3,(H,40,43)(H,41,47)(H,45,48)/t18-,20+,23-/m0/s1
• InChIKey: HLRZXOLRYKNIQC-NOXFTYBFSA-N
• XLogP: 5.69
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.10
LogP ≤ 5	5.69
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-methylsulfonylbenzamide?

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-methylsulfonylbenzamide (CID 154628991) 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-methylsulfonylbenzamide.

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-methylsulfonylbenzamide?

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-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(-c2cc3[nH]ncc3nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1Cl.

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-methylsulfonylbenzamide?

The InChIKey is HLRZXOLRYKNIQC-NOXFTYBFSA-N. The full InChI is InChI=1S/C32H24ClF6N7O4S/c1-51(49,50)45-31(48)19-7-14(2-3-21(19)33)17-10-22-24(11-40-43-22)42-27(17)23(6-13-4-15(34)8-16(35)5-13)41-25(47)12-46-29-26(28(44-46)30(36)37)18-9-20(18)32(29,38)39/h2-5,7-8,10-11,18,20,23,30H,6,9,12H2,1H3,(H,40,43)(H,41,47)(H,45,48)/t18-,20+,23-/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-methylsulfonylbenzamide?

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-methylsulfonylbenzamide has a molecular weight of 752.10 g/mol, XLogP of 5.69, 10 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-methylsulfonylbenzamide is sourced from PubChem (CID 154628991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).