N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C34H25ClF9N9O3S — CID 162609988

About N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162609988) has the molecular formula C34H25ClF9N9O3S and a molecular weight of 846.14 g/mol. Its IUPAC name is N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162609988
• Molecular Formula: C34H25ClF9N9O3S
• Molecular Weight: 846.14 g/mol
• Exact Mass: 845.13
• IUPAC Name: N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c(-c3cc4[nH]ncc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc(Cl)c12
• InChI: InChI=1S/C34H25ClF9N9O3S/c1-57(55,56)51-32-26-20(35)3-2-16(29(26)53(50-32)12-33(40,41)42)17-9-21-23(10-45-48-21)47-27(17)22(6-13-4-14(36)7-15(37)5-13)46-24(54)11-52-30-25(28(49-52)31(38)39)18-8-19(18)34(30,43)44/h2-5,7,9-10,18-19,22,31H,6,8,11-12H2,1H3,(H,45,48)(H,46,54)(H,50,51)
• InChIKey: WPOCDTQYRRYRPZ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 152.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.14
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162609988) is N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c(-c3cc4[nH]ncc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc(Cl)c12.

What is the InChIKey of N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is WPOCDTQYRRYRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClF9N9O3S/c1-57(55,56)51-32-26-20(35)3-2-16(29(26)53(50-32)12-33(40,41)42)17-9-21-23(10-45-48-21)47-27(17)22(6-13-4-14(36)7-15(37)5-13)46-24(54)11-52-30-25(28(49-52)31(38)39)18-8-19(18)34(30,43)44/h2-5,7,9-10,18-19,22,31H,6,8,11-12H2,1H3,(H,45,48)(H,46,54)(H,50,51).

What are the key properties of N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 846.14 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162609988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).