N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide

C41H49F3N8O2 — CID 149214214

IUPACN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
SMILESCCC1(N2CCCCC2)CC(N2C(=O)C(C)(C)c3ncc(-c4cc5ncn(C(C)C)c5c(Nc5cc(C(=O)NC6(C(F)F)CC6)c(C)cc5F)n4)cc32)C1
InChIInChI=1S/C41H49F3N8O2/c1-7-40(50-13-9-8-10-14-50)19-26(20-40)52-32-16-25(21-45-34(32)39(5,6)38(52)54)29-18-31-33(51(22-46-31)23(2)3)35(47-29)48-30-17-27(24(4)15-28(30)42)36(53)49-41(11-12-41)37(43)44/h15-18,21-23,26,37H,7-14,19-20H2,1-6H3,(H,47,48)(H,49,53)
InChIKeyXHECUNGIRYWUPT-UHFFFAOYSA-N
MW742.89 g/mol
LogP8.21
Rot. Bonds10

About N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide

N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide (PubChem CID 149214214) has the molecular formula C41H49F3N8O2 and a molecular weight of 742.89 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
PubChem CID149214214
Molecular FormulaC41H49F3N8O2
Molecular Weight742.89 g/mol
Exact Mass742.39
IUPAC NameN-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide
SMILESCCC1(N2CCCCC2)CC(N2C(=O)C(C)(C)c3ncc(-c4cc5ncn(C(C)C)c5c(Nc5cc(C(=O)NC6(C(F)F)CC6)c(C)cc5F)n4)cc32)C1
InChIInChI=1S/C41H49F3N8O2/c1-7-40(50-13-9-8-10-14-50)19-26(20-40)52-32-16-25(21-45-34(32)39(5,6)38(52)54)29-18-31-33(51(22-46-31)23(2)3)35(47-29)48-30-17-27(24(4)15-28(30)42)36(53)49-41(11-12-41)37(43)44/h15-18,21-23,26,37H,7-14,19-20H2,1-6H3,(H,47,48)(H,49,53)
InChIKeyXHECUNGIRYWUPT-UHFFFAOYSA-N
XLogP8.21
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.89
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide (CID 149214214) is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide is CCC1(N2CCCCC2)CC(N2C(=O)C(C)(C)c3ncc(-c4cc5ncn(C(C)C)c5c(Nc5cc(C(=O)NC6(C(F)F)CC6)c(C)cc5F)n4)cc32)C1.
What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
The InChIKey is XHECUNGIRYWUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N8O2/c1-7-40(50-13-9-8-10-14-50)19-26(20-40)52-32-16-25(21-45-34(32)39(5,6)38(52)54)29-18-31-33(51(22-46-31)23(2)3)35(47-29)48-30-17-27(24(4)15-28(30)42)36(53)49-41(11-12-41)37(43)44/h15-18,21-23,26,37H,7-14,19-20H2,1-6H3,(H,47,48)(H,49,53).
What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide?
N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide has a molecular weight of 742.89 g/mol, XLogP of 8.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-(3-ethyl-3-piperidin-1-ylcyclobutyl)-3,3-dimethyl-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 149214214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).