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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C40H44FN9O3 — CID 146640102

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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)c4ncco4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H44FN9O3/c1-24(2)49-23-44-32-20-31(46-35(34(32)49)45-30-7-11-42-21-29(30)41)25-5-6-28-33(17-25)50(27-18-26(19-27)48-13-8-39(3,4)22-48)38(52)40(28)9-14-47(15-10-40)37(51)36-43-12-16-53-36/h5-7,11-12,16-17,20-21,23-24,26-27H,8-10,13-15,18-19,22H2,1-4H3,(H,42,45,46)
InChIKeyHUYQJDXWDSTMNH-UHFFFAOYSA-N
MW717.85 g/mol
LogP6.73
Rot. Bonds7

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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640102) has the molecular formula C40H44FN9O3 and a molecular weight of 717.85 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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640102
Molecular FormulaC40H44FN9O3
Molecular Weight717.85 g/mol
Exact Mass717.36
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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)c4ncco4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H44FN9O3/c1-24(2)49-23-44-32-20-31(46-35(34(32)49)45-30-7-11-42-21-29(30)41)25-5-6-28-33(17-25)50(27-18-26(19-27)48-13-8-39(3,4)22-48)38(52)40(28)9-14-47(15-10-40)37(51)36-43-12-16-53-36/h5-7,11-12,16-17,20-21,23-24,26-27H,8-10,13-15,18-19,22H2,1-4H3,(H,42,45,46)
InChIKeyHUYQJDXWDSTMNH-UHFFFAOYSA-N
XLogP6.73
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640102) 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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)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)c4ncco4)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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is HUYQJDXWDSTMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN9O3/c1-24(2)49-23-44-32-20-31(46-35(34(32)49)45-30-7-11-42-21-29(30)41)25-5-6-28-33(17-25)50(27-18-26(19-27)48-13-8-39(3,4)22-48)38(52)40(28)9-14-47(15-10-40)37(51)36-43-12-16-53-36/h5-7,11-12,16-17,20-21,23-24,26-27H,8-10,13-15,18-19,22H2,1-4H3,(H,42,45,46).
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'-(1,3-oxazole-2-carbonyl)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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 717.85 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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'-(1,3-oxazole-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).