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

C41H49FN8O3 — CID 146639939

IUPAC1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)CC4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H49FN8O3/c1-25(2)49-24-44-34-19-33(46-38(37(34)49)45-32-7-11-43-20-31(32)42)27-5-6-30-35(16-27)50(29-17-28(18-29)48-12-8-40(3,4)23-48)39(52)41(30)9-13-47(14-10-41)36(51)15-26-21-53-22-26/h5-7,11,16,19-20,24-26,28-29H,8-10,12-15,17-18,21-23H2,1-4H3,(H,43,45,46)
InChIKeyLCWBQQPGMXDWLS-UHFFFAOYSA-N
MW720.89 g/mol
LogP6.46
Rot. Bonds8

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

1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639939) has the molecular formula C41H49FN8O3 and a molecular weight of 720.89 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639939
Molecular FormulaC41H49FN8O3
Molecular Weight720.89 g/mol
Exact Mass720.39
IUPAC Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)CC4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H49FN8O3/c1-25(2)49-24-44-34-19-33(46-38(37(34)49)45-32-7-11-43-20-31(32)42)27-5-6-30-35(16-27)50(29-17-28(18-29)48-12-8-40(3,4)23-48)39(52)41(30)9-13-47(14-10-41)36(51)15-26-21-53-22-26/h5-7,11,16,19-20,24-26,28-29H,8-10,12-15,17-18,21-23H2,1-4H3,(H,43,45,46)
InChIKeyLCWBQQPGMXDWLS-UHFFFAOYSA-N
XLogP6.46
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one (CID 146639939) is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)CC4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is LCWBQQPGMXDWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN8O3/c1-25(2)49-24-44-34-19-33(46-38(37(34)49)45-32-7-11-43-20-31(32)42)27-5-6-30-35(16-27)50(29-17-28(18-29)48-12-8-40(3,4)23-48)39(52)41(30)9-13-47(14-10-41)36(51)15-26-21-53-22-26/h5-7,11,16,19-20,24-26,28-29H,8-10,12-15,17-18,21-23H2,1-4H3,(H,43,45,46).
What are the key properties of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one?
1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 720.89 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-[2-(oxetan-3-yl)acetyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).