N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide

C41H46F4N8O3 — CID 146963119

About N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide

N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide (PubChem CID 146963119) has the molecular formula C41H46F4N8O3 and a molecular weight of 774.86 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide
• PubChem CID: 146963119
• Molecular Formula: C41H46F4N8O3
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.36
• IUPAC Name: N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide
• SMILES: Cc1c(C(=O)NC2(C(F)F)CC2)cc(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCOC6(CC6)C5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)c(F)c1F
• InChI: InChI=1S/C41H46F4N8O3/c1-21(2)52-20-47-28-15-26(48-34(32(28)52)49-27-14-25(22(3)30(42)31(27)43)35(54)50-41(9-10-41)36(44)45)23-13-29-33(46-18-23)38(4,5)37(55)53(29)24-16-39(6,17-24)51-11-12-56-40(19-51)7-8-40/h13-15,18,20-21,24,36H,7-12,16-17,19H2,1-6H3,(H,48,49)(H,50,54)
• InChIKey: AKYYCMLAVMKSRQ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?

The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide (CID 146963119) is N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide.

What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?

The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide is Cc1c(C(=O)NC2(C(F)F)CC2)cc(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCOC6(CC6)C5)C3)C(=O)C4(C)C)cc3ncn(C(C)C)c23)c(F)c1F.

What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?

The InChIKey is AKYYCMLAVMKSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N8O3/c1-21(2)52-20-47-28-15-26(48-34(32(28)52)49-27-14-25(22(3)30(42)31(27)43)35(54)50-41(9-10-41)36(44)45)23-13-29-33(46-18-23)38(4,5)37(55)53(29)24-16-39(6,17-24)51-11-12-56-40(19-51)7-8-40/h13-15,18,20-21,24,36H,7-12,16-17,19H2,1-6H3,(H,48,49)(H,50,54).

What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide?

N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide has a molecular weight of 774.86 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[3,3-dimethyl-1-[3-methyl-3-(4-oxa-7-azaspiro[2.5]octan-7-yl)cyclobutyl]-2-oxopyrrolo[3,2-b]pyridin-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluoro-2-methylbenzamide is sourced from PubChem (CID 146963119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).