1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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

C39H44F2N8O2 — CID 146639970

IUPAC1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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(F)C6(CC6)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H44F2N8O2/c1-23(2)48-22-43-32-16-31(45-36(35(32)48)44-30-5-10-42-17-29(30)40)24-3-4-28-33(13-24)49(26-14-25(15-26)47-18-34(41)38(21-47)6-7-38)37(50)39(28)8-11-46(12-9-39)27-19-51-20-27/h3-5,10,13,16-17,22-23,25-27,34H,6-9,11-12,14-15,18-21H2,1-2H3,(H,42,44,45)
InChIKeyKXYCEJHQFRTZHK-UHFFFAOYSA-N
MW694.83 g/mol
LogP6.00
Rot. Bonds7

About 1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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 146639970) has the molecular formula C39H44F2N8O2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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 CID146639970
Molecular FormulaC39H44F2N8O2
Molecular Weight694.83 g/mol
Exact Mass694.36
IUPAC Name1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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(F)C6(CC6)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H44F2N8O2/c1-23(2)48-22-43-32-16-31(45-36(35(32)48)44-30-5-10-42-17-29(30)40)24-3-4-28-33(13-24)49(26-14-25(15-26)47-18-34(41)38(21-47)6-7-38)37(50)39(28)8-11-46(12-9-39)27-19-51-20-27/h3-5,10,13,16-17,22-23,25-27,34H,6-9,11-12,14-15,18-21H2,1-2H3,(H,42,44,45)
InChIKeyKXYCEJHQFRTZHK-UHFFFAOYSA-N
XLogP6.00
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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 146639970) is 1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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(F)C6(CC6)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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 KXYCEJHQFRTZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N8O2/c1-23(2)48-22-43-32-16-31(45-36(35(32)48)44-30-5-10-42-17-29(30)40)24-3-4-28-33(13-24)49(26-14-25(15-26)47-18-34(41)38(21-47)6-7-38)37(50)39(28)8-11-46(12-9-39)27-19-51-20-27/h3-5,10,13,16-17,22-23,25-27,34H,6-9,11-12,14-15,18-21H2,1-2H3,(H,42,44,45).
What are the key properties of 1-[3-(7-fluoro-5-azaspiro[2.4]heptan-5-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-(7-fluoro-5-azaspiro[2.4]heptan-5-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 694.83 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-(7-fluoro-5-azaspiro[2.4]heptan-5-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 146639970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).