5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide

C40H46ClF3N8O2 — CID 146790464

IUPAC5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide
SMILESCC(C)n1cnc2cc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(CF)CC4)c(Cl)c(F)c3F)c21
InChIInChI=1S/C40H46ClF3N8O2/c1-22(2)51-21-46-28-16-26(47-35(33(28)51)48-27-15-25(30(41)32(44)31(27)43)36(53)49-40(20-42)10-11-40)23-14-29-34(45-19-23)38(3,4)37(54)52(29)24-17-39(5,18-24)50-12-8-6-7-9-13-50/h14-16,19,21-22,24H,6-13,17-18,20H2,1-5H3,(H,47,48)(H,49,53)
InChIKeyRVSMJJZLMUIMNU-UHFFFAOYSA-N
MW763.31 g/mol
LogP8.40
Rot. Bonds9

About 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide

5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide (PubChem CID 146790464) has the molecular formula C40H46ClF3N8O2 and a molecular weight of 763.31 g/mol. Its IUPAC name is 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide.

Molecular Properties

Compound Name5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide
PubChem CID146790464
Molecular FormulaC40H46ClF3N8O2
Molecular Weight763.31 g/mol
Exact Mass762.34
IUPAC Name5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide
SMILESCC(C)n1cnc2cc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(CF)CC4)c(Cl)c(F)c3F)c21
InChIInChI=1S/C40H46ClF3N8O2/c1-22(2)51-21-46-28-16-26(47-35(33(28)51)48-27-15-25(30(41)32(44)31(27)43)36(53)49-40(20-42)10-11-40)23-14-29-34(45-19-23)38(3,4)37(54)52(29)24-17-39(5,18-24)50-12-8-6-7-9-13-50/h14-16,19,21-22,24H,6-13,17-18,20H2,1-5H3,(H,47,48)(H,49,53)
InChIKeyRVSMJJZLMUIMNU-UHFFFAOYSA-N
XLogP8.40
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.31
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide?
The IUPAC name of 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide (CID 146790464) is 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide.
What is the SMILES notation for 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide?
The canonical SMILES for 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide is CC(C)n1cnc2cc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NC4(CF)CC4)c(Cl)c(F)c3F)c21.
What is the InChIKey of 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide?
The InChIKey is RVSMJJZLMUIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF3N8O2/c1-22(2)51-21-46-28-16-26(47-35(33(28)51)48-27-15-25(30(41)32(44)31(27)43)36(53)49-40(20-42)10-11-40)23-14-29-34(45-19-23)38(3,4)37(54)52(29)24-17-39(5,18-24)50-12-8-6-7-9-13-50/h14-16,19,21-22,24H,6-13,17-18,20H2,1-5H3,(H,47,48)(H,49,53).
What are the key properties of 5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide?
5-[[6-[1-[3-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide has a molecular weight of 763.31 g/mol, XLogP of 8.40, 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-(azepan-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]-2-chloro-3,4-difluoro-N-[1-(fluoromethyl)cyclopropyl]benzamide is sourced from PubChem (CID 146790464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).