1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one

C39H47FN8O2 — CID 146640004

IUPAC1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC(C)(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C)ncc4F)n3)ccc12
InChIInChI=1S/C39H47FN8O2/c1-23(2)47-22-42-33-19-31(43-36(35(33)47)44-32-15-24(3)41-20-30(32)40)26-7-8-29-34(16-26)48(28-17-27(18-28)46-12-9-38(5,6)21-46)37(50)39(29)10-13-45(14-11-39)25(4)49/h7-8,15-16,19-20,22-23,27-28H,9-14,17-18,21H2,1-6H3,(H,41,43,44)
InChIKeyLQLRZUXTSGBSOJ-UHFFFAOYSA-N
MW678.86 g/mol
LogP6.75
Rot. Bonds6

About 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one

1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640004) has the molecular formula C39H47FN8O2 and a molecular weight of 678.86 g/mol. Its IUPAC name is 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640004
Molecular FormulaC39H47FN8O2
Molecular Weight678.86 g/mol
Exact Mass678.38
IUPAC Name1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC(C)(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C)ncc4F)n3)ccc12
InChIInChI=1S/C39H47FN8O2/c1-23(2)47-22-42-33-19-31(43-36(35(33)47)44-32-15-24(3)41-20-30(32)40)26-7-8-29-34(16-26)48(28-17-27(18-28)46-12-9-38(5,6)21-46)37(50)39(29)10-13-45(14-11-39)25(4)49/h7-8,15-16,19-20,22-23,27-28H,9-14,17-18,21H2,1-6H3,(H,41,43,44)
InChIKeyLQLRZUXTSGBSOJ-UHFFFAOYSA-N
XLogP6.75
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one
CID 131964682
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106038
US10513523, Example 12
CID 122656023
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
(3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 131964573
(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 131964980
US9758524, Example 93
CID 71607919
4-[8-amino-3-[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137633880

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (CID 146640004) is 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCC(C)(C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C)ncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is LQLRZUXTSGBSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN8O2/c1-23(2)47-22-42-33-19-31(43-36(35(33)47)44-32-15-24(3)41-20-30(32)40)26-7-8-29-34(16-26)48(28-17-27(18-28)46-12-9-38(5,6)21-46)37(50)39(29)10-13-45(14-11-39)25(4)49/h7-8,15-16,19-20,22-23,27-28H,9-14,17-18,21H2,1-6H3,(H,41,43,44).
What are the key properties of 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 678.86 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).