1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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

C39H45FN8O2 — CID 146640086

IUPAC1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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(N3CC4CCC3CC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C39H45FN8O2/c1-23(2)47-22-42-34-19-33(44-37(36(34)47)43-32-10-13-41-20-31(32)40)26-6-9-30-35(16-26)48(38(50)39(30)11-14-45(15-12-39)24(3)49)29-17-28(18-29)46-21-25-4-7-27(46)8-5-25/h6,9-10,13,16,19-20,22-23,25,27-29H,4-5,7-8,11-12,14-15,17-18,21H2,1-3H3,(H,41,43,44)
InChIKeyFUDBCDOXFPZGTH-UHFFFAOYSA-N
MW676.84 g/mol
LogP6.59
Rot. Bonds6

About 1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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 146640086) has the molecular formula C39H45FN8O2 and a molecular weight of 676.84 g/mol. Its IUPAC name is 1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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 CID146640086
Molecular FormulaC39H45FN8O2
Molecular Weight676.84 g/mol
Exact Mass676.36
IUPAC Name1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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(N3CC4CCC3CC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C39H45FN8O2/c1-23(2)47-22-42-34-19-33(44-37(36(34)47)43-32-10-13-41-20-31(32)40)26-6-9-30-35(16-26)48(38(50)39(30)11-14-45(15-12-39)24(3)49)29-17-28(18-29)46-21-25-4-7-27(46)8-5-25/h6,9-10,13,16,19-20,22-23,25,27-29H,4-5,7-8,11-12,14-15,17-18,21H2,1-3H3,(H,41,43,44)
InChIKeyFUDBCDOXFPZGTH-UHFFFAOYSA-N
XLogP6.59
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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 146640086) is 1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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(N3CC4CCC3CC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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 FUDBCDOXFPZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN8O2/c1-23(2)47-22-42-34-19-33(44-37(36(34)47)43-32-10-13-41-20-31(32)40)26-6-9-30-35(16-26)48(38(50)39(30)11-14-45(15-12-39)24(3)49)29-17-28(18-29)46-21-25-4-7-27(46)8-5-25/h6,9-10,13,16,19-20,22-23,25,27-29H,4-5,7-8,11-12,14-15,17-18,21H2,1-3H3,(H,41,43,44).
What are the key properties of 1'-acetyl-1-[3-(2-azabicyclo[2.2.2]octan-2-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-(2-azabicyclo[2.2.2]octan-2-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 676.84 g/mol, XLogP of 6.59, 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-(2-azabicyclo[2.2.2]octan-2-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 146640086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).