5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide

C39H41ClF4N8O2 — CID 147690762

About 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide

5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide (PubChem CID 147690762) has the molecular formula C39H41ClF4N8O2 and a molecular weight of 765.26 g/mol. Its IUPAC name is 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide
• PubChem CID: 147690762
• Molecular Formula: C39H41ClF4N8O2
• Molecular Weight: 765.26 g/mol
• Exact Mass: 764.30
• IUPAC Name: 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide
• SMILES: CC(C)n1cnc2cc(-c3cnc4c(c3)N(C3CC(C)(N5CC6CC6C5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(C(F)F)CC4)c(Cl)c(F)c3F)c21
• InChI: InChI=1S/C39H41ClF4N8O2/c1-18(2)51-17-46-26-11-24(47-33(31(26)51)48-25-10-23(28(40)30(42)29(25)41)34(53)49-39(6-7-39)35(43)44)19-9-27-32(45-14-19)37(3,4)36(54)52(27)22-12-38(5,13-22)50-15-20-8-21(20)16-50/h9-11,14,17-18,20-22,35H,6-8,12-13,15-16H2,1-5H3,(H,47,48)(H,49,53)
• InChIKey: GQXXXBVEPJZABF-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.26
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide?

The IUPAC name of 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide (CID 147690762) is 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide.

What is the SMILES notation for 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide?

The canonical SMILES for 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide is CC(C)n1cnc2cc(-c3cnc4c(c3)N(C3CC(C)(N5CC6CC6C5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(C(F)F)CC4)c(Cl)c(F)c3F)c21.

What is the InChIKey of 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide?

The InChIKey is GQXXXBVEPJZABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF4N8O2/c1-18(2)51-17-46-26-11-24(47-33(31(26)51)48-25-10-23(28(40)30(42)29(25)41)34(53)49-39(6-7-39)35(43)44)19-9-27-32(45-14-19)37(3,4)36(54)52(27)22-12-38(5,13-22)50-15-20-8-21(20)16-50/h9-11,14,17-18,20-22,35H,6-8,12-13,15-16H2,1-5H3,(H,47,48)(H,49,53).

What are the key properties of 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide?

5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide has a molecular weight of 765.26 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[1-[3-(3-azabicyclo[3.1.0]hexan-3-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]-2-chloro-N-[1-(difluoromethyl)cyclopropyl]-3,4-difluorobenzamide is sourced from PubChem (CID 147690762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).