N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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

C37H30ClF6N11O3S — CID 162530219

About N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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 162530219) has the molecular formula C37H30ClF6N11O3S and a molecular weight of 858.23 g/mol. Its IUPAC name is N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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: 162530219
• Molecular Formula: C37H30ClF6N11O3S
• Molecular Weight: 858.23 g/mol
• Exact Mass: 857.18
• IUPAC Name: N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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: Cn1cc(-c2nc3nc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)c(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(C)c45)cc3[nH]2)cn1
• InChI: InChI=1S/C37H30ClF6N11O3S/c1-53-13-16(12-45-53)34-47-25-11-20(19-4-5-23(38)28-31(19)54(2)51-36(28)52-59(3,57)58)29(48-35(25)49-34)24(8-15-6-17(39)9-18(40)7-15)46-26(56)14-55-32-27(30(50-55)33(41)42)21-10-22(21)37(32,43)44/h4-7,9,11-13,21-22,24,33H,8,10,14H2,1-3H3,(H,46,56)(H,51,52)(H,47,48,49)/t21-,22+,24-/m0/s1
• InChIKey: FSOTTXZMKXIDDS-ZDXQCDESSA-N
• XLogP: 6.66
• TPSA: 170.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.23
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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 162530219) is N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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 Cn1cc(-c2nc3nc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)c(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(C)c45)cc3[nH]2)cn1.

What is the InChIKey of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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 FSOTTXZMKXIDDS-ZDXQCDESSA-N. The full InChI is InChI=1S/C37H30ClF6N11O3S/c1-53-13-16(12-45-53)34-47-25-11-20(19-4-5-23(38)28-31(19)54(2)51-36(28)52-59(3,57)58)29(48-35(25)49-34)24(8-15-6-17(39)9-18(40)7-15)46-26(56)14-55-32-27(30(50-55)33(41)42)21-10-22(21)37(32,43)44/h4-7,9,11-13,21-22,24,33H,8,10,14H2,1-3H3,(H,46,56)(H,51,52)(H,47,48,49)/t21-,22+,24-/m0/s1.

What are the key properties of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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 858.23 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylpyrazol-4-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 162530219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).