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

C33H26ClF6N9O3S — CID 154629003

About N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 154629003) has the molecular formula C33H26ClF6N9O3S and a molecular weight of 778.14 g/mol. Its IUPAC name is N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 154629003
• Molecular Formula: C33H26ClF6N9O3S
• Molecular Weight: 778.14 g/mol
• Exact Mass: 777.15
• IUPAC Name: N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4[nH]cnc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C33H26ClF6N9O3S/c1-48-28-16(3-4-20(34)25(28)32(46-48)47-53(2,51)52)17-10-22-31(42-12-41-22)44-26(17)21(7-13-5-14(35)8-15(36)6-13)43-23(50)11-49-29-24(27(45-49)30(37)38)18-9-19(18)33(29,39)40/h3-6,8,10,12,18-19,21,30H,7,9,11H2,1-2H3,(H,43,50)(H,46,47)(H,41,42,44)/t18-,19+,21?/m0/s1
• InChIKey: WPTQBKHQPVGODS-KTVLMBSMSA-N
• XLogP: 6.26
• TPSA: 152.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.14
LogP ≤ 5	6.26
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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 154629003) is N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc4[nH]cnc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

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

The InChIKey is WPTQBKHQPVGODS-KTVLMBSMSA-N. The full InChI is InChI=1S/C33H26ClF6N9O3S/c1-48-28-16(3-4-20(34)25(28)32(46-48)47-53(2,51)52)17-10-22-31(42-12-41-22)44-26(17)21(7-13-5-14(35)8-15(36)6-13)43-23(50)11-49-29-24(27(45-49)30(37)38)18-9-19(18)33(29,39)40/h3-6,8,10,12,18-19,21,30H,7,9,11H2,1-2H3,(H,43,50)(H,46,47)(H,41,42,44)/t18-,19+,21?/m0/s1.

What are the key properties of N-[1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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 778.14 g/mol, XLogP of 6.26, 10 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-methylindazol-7-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-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 154629003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).