1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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

C38H45FN8O2 — CID 146640080

IUPAC1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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(N3C[C@@H](C)[C@@H](C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C38H45FN8O2/c1-22(2)46-21-41-33-17-32(43-36(35(33)46)42-31-8-11-40-18-30(31)39)26-6-7-29-34(14-26)47(28-15-27(16-28)45-19-23(3)24(4)20-45)37(49)38(29)9-12-44(13-10-38)25(5)48/h6-8,11,14,17-18,21-24,27-28H,9-10,12-13,15-16,19-20H2,1-5H3,(H,40,42,43)/t23-,24+,27?,28?
InChIKeyZXZXGCOGHJXJKE-SIQOOTDXSA-N
MW664.83 g/mol
LogP6.30
Rot. Bonds6

About 1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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 146640080) has the molecular formula C38H45FN8O2 and a molecular weight of 664.83 g/mol. Its IUPAC name is 1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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 CID146640080
Molecular FormulaC38H45FN8O2
Molecular Weight664.83 g/mol
Exact Mass664.36
IUPAC Name1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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(N3C[C@@H](C)[C@@H](C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C38H45FN8O2/c1-22(2)46-21-41-33-17-32(43-36(35(33)46)42-31-8-11-40-18-30(31)39)26-6-7-29-34(14-26)47(28-15-27(16-28)45-19-23(3)24(4)20-45)37(49)38(29)9-12-44(13-10-38)25(5)48/h6-8,11,14,17-18,21-24,27-28H,9-10,12-13,15-16,19-20H2,1-5H3,(H,40,42,43)/t23-,24+,27?,28?
InChIKeyZXZXGCOGHJXJKE-SIQOOTDXSA-N
XLogP6.30
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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 146640080) is 1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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(N3C[C@@H](C)[C@@H](C)C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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 ZXZXGCOGHJXJKE-SIQOOTDXSA-N. The full InChI is InChI=1S/C38H45FN8O2/c1-22(2)46-21-41-33-17-32(43-36(35(33)46)42-31-8-11-40-18-30(31)39)26-6-7-29-34(14-26)47(28-15-27(16-28)45-19-23(3)24(4)20-45)37(49)38(29)9-12-44(13-10-38)25(5)48/h6-8,11,14,17-18,21-24,27-28H,9-10,12-13,15-16,19-20H2,1-5H3,(H,40,42,43)/t23-,24+,27?,28?.
What are the key properties of 1'-acetyl-1-[3-[(3R,4S)-3,4-dimethylpyrrolidin-1-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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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 664.83 g/mol, XLogP of 6.30, 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-[(3R,4S)-3,4-dimethylpyrrolidin-1-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 146640080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).