5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide

C39H44ClF3N8O2 — CID 152844096

IUPAC5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide
SMILESCCNC(=O)c1cc(Nc2nc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCC5(CC5)C4)C3)cc3ncn(C(C)C)c23)c(F)c(F)c1Cl
InChIInChI=1S/C39H44ClF3N8O2/c1-7-44-35(52)23-13-25(29(41)30(42)28(23)40)47-34-31-26(45-19-50(31)20(2)3)15-24(46-34)22-14-27-32(48-33(22)43)37(4,5)36(53)51(27)21-16-38(6,17-21)49-12-8-9-39(18-49)10-11-39/h13-15,19-21H,7-12,16-18H2,1-6H3,(H,44,52)(H,46,47)
InChIKeySZRHHMWKXHDPDZ-UHFFFAOYSA-N
MW749.28 g/mol
LogP8.06
Rot. Bonds8

About 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide

5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide (PubChem CID 152844096) has the molecular formula C39H44ClF3N8O2 and a molecular weight of 749.28 g/mol. Its IUPAC name is 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide
PubChem CID152844096
Molecular FormulaC39H44ClF3N8O2
Molecular Weight749.28 g/mol
Exact Mass748.32
IUPAC Name5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide
SMILESCCNC(=O)c1cc(Nc2nc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCC5(CC5)C4)C3)cc3ncn(C(C)C)c23)c(F)c(F)c1Cl
InChIInChI=1S/C39H44ClF3N8O2/c1-7-44-35(52)23-13-25(29(41)30(42)28(23)40)47-34-31-26(45-19-50(31)20(2)3)15-24(46-34)22-14-27-32(48-33(22)43)37(4,5)36(53)51(27)21-16-38(6,17-21)49-12-8-9-39(18-49)10-11-39/h13-15,19-21H,7-12,16-18H2,1-6H3,(H,44,52)(H,46,47)
InChIKeySZRHHMWKXHDPDZ-UHFFFAOYSA-N
XLogP8.06
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.28
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide?
The IUPAC name of 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide (CID 152844096) is 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide.
What is the SMILES notation for 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide?
The canonical SMILES for 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide is CCNC(=O)c1cc(Nc2nc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCC5(CC5)C4)C3)cc3ncn(C(C)C)c23)c(F)c(F)c1Cl.
What is the InChIKey of 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide?
The InChIKey is SZRHHMWKXHDPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClF3N8O2/c1-7-44-35(52)23-13-25(29(41)30(42)28(23)40)47-34-31-26(45-19-50(31)20(2)3)15-24(46-34)22-14-27-32(48-33(22)43)37(4,5)36(53)51(27)21-16-38(6,17-21)49-12-8-9-39(18-49)10-11-39/h13-15,19-21H,7-12,16-18H2,1-6H3,(H,44,52)(H,46,47).
What are the key properties of 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide?
5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide has a molecular weight of 749.28 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1-[3-(5-azaspiro[2.5]octan-5-yl)-3-methylcyclobutyl]-5-fluoro-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-ethyl-3,4-difluorobenzamide is sourced from PubChem (CID 152844096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).