1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one

C38H43FN8O2 — CID 146640095

IUPAC1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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(N3CCC4CC4C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C38H43FN8O2/c1-22(2)46-21-41-33-18-32(43-36(35(33)46)42-31-6-10-40-19-30(31)39)25-4-5-29-34(15-25)47(37(49)38(29)8-12-44(13-9-38)23(3)48)28-16-27(17-28)45-11-7-24-14-26(24)20-45/h4-6,10,15,18-19,21-22,24,26-28H,7-9,11-14,16-17,20H2,1-3H3,(H,40,42,43)
InChIKeyQPBMYFBULRIHLZ-UHFFFAOYSA-N
MW662.81 g/mol
LogP6.06
Rot. Bonds6

About 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640095) has the molecular formula C38H43FN8O2 and a molecular weight of 662.81 g/mol. Its IUPAC name is 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640095
Molecular FormulaC38H43FN8O2
Molecular Weight662.81 g/mol
Exact Mass662.35
IUPAC Name1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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(N3CCC4CC4C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C38H43FN8O2/c1-22(2)46-21-41-33-18-32(43-36(35(33)46)42-31-6-10-40-19-30(31)39)25-4-5-29-34(15-25)47(37(49)38(29)8-12-44(13-9-38)23(3)48)28-16-27(17-28)45-11-7-24-14-26(24)20-45/h4-6,10,15,18-19,21-22,24,26-28H,7-9,11-14,16-17,20H2,1-3H3,(H,40,42,43)
InChIKeyQPBMYFBULRIHLZ-UHFFFAOYSA-N
XLogP6.06
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (CID 146640095) is 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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(N3CCC4CC4C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is QPBMYFBULRIHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN8O2/c1-22(2)46-21-41-33-18-32(43-36(35(33)46)42-31-6-10-40-19-30(31)39)25-4-5-29-34(15-25)47(37(49)38(29)8-12-44(13-9-38)23(3)48)28-16-27(17-28)45-11-7-24-14-26(24)20-45/h4-6,10,15,18-19,21-22,24,26-28H,7-9,11-14,16-17,20H2,1-3H3,(H,40,42,43).
What are the key properties of 1'-acetyl-1-[3-(3-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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 662.81 g/mol, XLogP of 6.06, 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-azabicyclo[4.1.0]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-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 146640095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).