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

C38H44F2N8O2 — CID 146640043

IUPAC1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC[C@](C)(F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-32-17-31(44-35(34(32)47)43-30-6-10-41-18-29(30)39)24-4-5-28-33(14-24)48(26-15-25(16-26)46-11-7-37(3,40)21-46)36(49)38(28)8-12-45(13-9-38)27-19-50-20-27/h4-6,10,14,17-18,22-23,25-27H,7-9,11-13,15-16,19-21H2,1-3H3,(H,41,43,44)/t25?,26?,37-/m0/s1
InChIKeyQKJCBRLDEHFZIU-GSGADGDASA-N
MW682.82 g/mol
LogP6.00
Rot. Bonds7

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

1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640043) has the molecular formula C38H44F2N8O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640043
Molecular FormulaC38H44F2N8O2
Molecular Weight682.82 g/mol
Exact Mass682.36
IUPAC Name1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC[C@](C)(F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-32-17-31(44-35(34(32)47)43-30-6-10-41-18-29(30)39)24-4-5-28-33(14-24)48(26-15-25(16-26)46-11-7-37(3,40)21-46)36(49)38(28)8-12-45(13-9-38)27-19-50-20-27/h4-6,10,14,17-18,22-23,25-27H,7-9,11-13,15-16,19-21H2,1-3H3,(H,41,43,44)/t25?,26?,37-/m0/s1
InChIKeyQKJCBRLDEHFZIU-GSGADGDASA-N
XLogP6.00
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (CID 146640043) is 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC[C@](C)(F)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is QKJCBRLDEHFZIU-GSGADGDASA-N. The full InChI is InChI=1S/C38H44F2N8O2/c1-23(2)47-22-42-32-17-31(44-35(34(32)47)43-30-6-10-41-18-29(30)39)24-4-5-28-33(14-24)48(26-15-25(16-26)46-11-7-37(3,40)21-46)36(49)38(28)8-12-45(13-9-38)27-19-50-20-27/h4-6,10,14,17-18,22-23,25-27H,7-9,11-13,15-16,19-21H2,1-3H3,(H,41,43,44)/t25?,26?,37-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 682.82 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).