2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide

C37H40ClF5N8O2 — CID 147499097

IUPAC2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide
SMILESCC(C)n1cnc2cc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCCC4)C3)nc(Nc3cc(C(=O)NCC(F)F)c(Cl)c(F)c3F)c21
InChIInChI=1S/C37H40ClF5N8O2/c1-18(2)50-17-45-24-13-22(46-33(30(24)50)47-23-11-21(27(38)29(42)28(23)41)34(52)44-16-26(39)40)20-12-25-31(48-32(20)43)36(3,4)35(53)51(25)19-14-37(5,15-19)49-9-7-6-8-10-49/h11-13,17-19,26H,6-10,14-16H2,1-5H3,(H,44,52)(H,46,47)
InChIKeyFHBFNQFRECFWHZ-UHFFFAOYSA-N
MW759.22 g/mol
LogP7.91
Rot. Bonds9

About 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide

2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide (PubChem CID 147499097) has the molecular formula C37H40ClF5N8O2 and a molecular weight of 759.22 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide
PubChem CID147499097
Molecular FormulaC37H40ClF5N8O2
Molecular Weight759.22 g/mol
Exact Mass758.29
IUPAC Name2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide
SMILESCC(C)n1cnc2cc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCCC4)C3)nc(Nc3cc(C(=O)NCC(F)F)c(Cl)c(F)c3F)c21
InChIInChI=1S/C37H40ClF5N8O2/c1-18(2)50-17-45-24-13-22(46-33(30(24)50)47-23-11-21(27(38)29(42)28(23)41)34(52)44-16-26(39)40)20-12-25-31(48-32(20)43)36(3,4)35(53)51(25)19-14-37(5,15-19)49-9-7-6-8-10-49/h11-13,17-19,26H,6-10,14-16H2,1-5H3,(H,44,52)(H,46,47)
InChIKeyFHBFNQFRECFWHZ-UHFFFAOYSA-N
XLogP7.91
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.22
LogP ≤ 57.91
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 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
The IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide (CID 147499097) is 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide is CC(C)n1cnc2cc(-c3cc4c(nc3F)C(C)(C)C(=O)N4C3CC(C)(N4CCCCC4)C3)nc(Nc3cc(C(=O)NCC(F)F)c(Cl)c(F)c3F)c21.
What is the InChIKey of 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
The InChIKey is FHBFNQFRECFWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF5N8O2/c1-18(2)50-17-45-24-13-22(46-33(30(24)50)47-23-11-21(27(38)29(42)28(23)41)34(52)44-16-26(39)40)20-12-25-31(48-32(20)43)36(3,4)35(53)51(25)19-14-37(5,15-19)49-9-7-6-8-10-49/h11-13,17-19,26H,6-10,14-16H2,1-5H3,(H,44,52)(H,46,47).
What are the key properties of 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide?
2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide has a molecular weight of 759.22 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoroethyl)-3,4-difluoro-5-[[6-[5-fluoro-3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 147499097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).