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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C38H32ClF6N11O3S — CID 162530408

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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 162530408) has the molecular formula C38H32ClF6N11O3S and a molecular weight of 872.26 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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 162530408
• Molecular Formula: C38H32ClF6N11O3S
• Molecular Weight: 872.26 g/mol
• Exact Mass: 871.20
• 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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: Cn1cc(-c2nc3nc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4CC[C@H]54)c(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(C)c45)cc3[nH]2)cn1
• InChI: InChI=1S/C38H32ClF6N11O3S/c1-54-14-17(13-46-54)35-48-26-12-22(20-5-7-24(39)29-32(20)55(2)52-37(29)53-60(3,58)59)30(49-36(26)50-35)25(10-16-8-18(40)11-19(41)9-16)47-27(57)15-56-33-28(31(51-56)34(42)43)21-4-6-23(21)38(33,44)45/h5,7-9,11-14,21,23,25,34H,4,6,10,15H2,1-3H3,(H,47,57)(H,52,53)(H,48,49,50)/t21-,23+,25-/m0/s1
• InChIKey: RSJVCGDNZDDPOU-PWWKTKHKSA-N
• XLogP: 7.05
• TPSA: 170.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.26
LogP ≤ 5	7.05
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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 162530408) 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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is Cn1cc(-c2nc3nc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4CC[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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is RSJVCGDNZDDPOU-PWWKTKHKSA-N. The full InChI is InChI=1S/C38H32ClF6N11O3S/c1-54-14-17(13-46-54)35-48-26-12-22(20-5-7-24(39)29-32(20)55(2)52-37(29)53-60(3,58)59)30(49-36(26)50-35)25(10-16-8-18(40)11-19(41)9-16)47-27(57)15-56-33-28(31(51-56)34(42)43)21-4-6-23(21)38(33,44)45/h5,7-9,11-14,21,23,25,34H,4,6,10,15H2,1-3H3,(H,47,57)(H,52,53)(H,48,49,50)/t21-,23+,25-/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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 872.26 g/mol, XLogP of 7.05, 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,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 162530408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).