1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C38H45FN8O2 — CID 146639967

IUPAC1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC[C@H](C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C38H45FN8O2/c1-4-24(2)46-23-41-33-21-32(43-36(35(33)46)42-31-10-13-40-22-30(31)39)26-8-9-29-34(18-26)47(28-19-27(20-28)45-14-6-5-7-15-45)37(49)38(29)11-16-44(17-12-38)25(3)48/h8-10,13,18,21-24,27-28H,4-7,11-12,14-17,19-20H2,1-3H3,(H,40,42,43)/t24-,27?,28?/m0/s1
InChIKeyHQNRDWVEPKPUMY-DPOXTQSCSA-N
MW664.83 g/mol
LogP6.59
Rot. Bonds7

About 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639967) has the molecular formula C38H45FN8O2 and a molecular weight of 664.83 g/mol. Its IUPAC name is 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639967
Molecular FormulaC38H45FN8O2
Molecular Weight664.83 g/mol
Exact Mass664.36
IUPAC Name1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC[C@H](C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C38H45FN8O2/c1-4-24(2)46-23-41-33-21-32(43-36(35(33)46)42-31-10-13-40-22-30(31)39)26-8-9-29-34(18-26)47(28-19-27(20-28)45-14-6-5-7-15-45)37(49)38(29)11-16-44(17-12-38)25(3)48/h8-10,13,18,21-24,27-28H,4-7,11-12,14-17,19-20H2,1-3H3,(H,40,42,43)/t24-,27?,28?/m0/s1
InChIKeyHQNRDWVEPKPUMY-DPOXTQSCSA-N
XLogP6.59
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639967) is 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC[C@H](C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is HQNRDWVEPKPUMY-DPOXTQSCSA-N. The full InChI is InChI=1S/C38H45FN8O2/c1-4-24(2)46-23-41-33-21-32(43-36(35(33)46)42-31-10-13-40-22-30(31)39)26-8-9-29-34(18-26)47(28-19-27(20-28)45-14-6-5-7-15-45)37(49)38(29)11-16-44(17-12-38)25(3)48/h8-10,13,18,21-24,27-28H,4-7,11-12,14-17,19-20H2,1-3H3,(H,40,42,43)/t24-,27?,28?/m0/s1.
What are the key properties of 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 664.83 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-[3-[(2S)-butan-2-yl]-4-[(3-fluoro-4-pyridinyl)amino]imidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).