5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide

C74H81ClF8N16O4 — CID 146815757

About 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide

5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide (PubChem CID 146815757) has the molecular formula C74H81ClF8N16O4 and a molecular weight of 1446.01 g/mol. Its IUPAC name is 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide.

Molecular Properties

• Compound Name: 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide
• PubChem CID: 146815757
• Molecular Formula: C74H81ClF8N16O4
• Molecular Weight: 1446.01 g/mol
• Exact Mass: 1444.62
• IUPAC Name: 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide
• SMILES: CCNC(=O)c1cc(Nc2nc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCCC4)C3)cc3ncn(C(C)CC4CCCCN4C4(C)CC(N5C(=O)C(C)(C)c6ncc(-c7cc8ncn(C(C)C)c8c(Nc8cc(C(=O)NCC(F)F)c(F)c(F)c8F)n7)cc65)C4)c23)c(F)c(F)c1Cl
• InChI: InChI=1S/C74H81ClF8N16O4/c1-11-84-67(100)43-23-47(56(79)58(81)54(43)75)91-66-61-50(27-46(90-66)42-25-52-63(93-64(42)83)72(7,8)70(103)99(52)40-28-73(9,29-40)94-18-14-12-15-19-94)88-35-96(61)37(4)21-39-17-13-16-20-97(39)74(10)30-41(31-74)98-51-22-38(32-85-62(51)71(5,6)69(98)102)45-26-49-60(95(34-87-49)36(2)3)65(89-45)92-48-24-44(55(78)59(82)57(48)80)68(101)86-33-53(76)77/h22-27,32,34-37,39-41,53H,11-21,28-31,33H2,1-10H3,(H,84,100)(H,86,101)(H,89,92)(H,90,91)
• InChIKey: SBAZHIRUBWXELV-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 216.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.01
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide?

The IUPAC name of 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide (CID 146815757) is 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide.

What is the SMILES notation for 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide?

The canonical SMILES for 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide is CCNC(=O)c1cc(Nc2nc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCCC4)C3)cc3ncn(C(C)CC4CCCCN4C4(C)CC(N5C(=O)C(C)(C)c6ncc(-c7cc8ncn(C(C)C)c8c(Nc8cc(C(=O)NCC(F)F)c(F)c(F)c8F)n7)cc65)C4)c23)c(F)c(F)c1Cl.

What is the InChIKey of 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide?

The InChIKey is SBAZHIRUBWXELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H81ClF8N16O4/c1-11-84-67(100)43-23-47(56(79)58(81)54(43)75)91-66-61-50(27-46(90-66)42-25-52-63(93-64(42)83)72(7,8)70(103)99(52)40-28-73(9,29-40)94-18-14-12-15-19-94)88-35-96(61)37(4)21-39-17-13-16-20-97(39)74(10)30-41(31-74)98-51-22-38(32-85-62(51)71(5,6)69(98)102)45-26-49-60(95(34-87-49)36(2)3)65(89-45)92-48-24-44(55(78)59(82)57(48)80)68(101)86-33-53(76)77/h22-27,32,34-37,39-41,53H,11-21,28-31,33H2,1-10H3,(H,84,100)(H,86,101)(H,89,92)(H,90,91).

What are the key properties of 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide?

5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide has a molecular weight of 1446.01 g/mol, XLogP of 14.68, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[1-[3-[2-[2-[4-[4-chloro-5-(ethylcarbamoyl)-2,3-difluoroanilino]-6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-(2,2-difluoroethyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 146815757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).