1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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 146640084

IUPAC1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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(N3C4CCCC3CC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C39H45FN8O2/c1-23(2)46-22-42-34-20-33(44-37(36(34)46)43-32-11-14-41-21-31(32)40)25-7-10-30-35(17-25)48(38(50)39(30)12-15-45(16-13-39)24(3)49)29-18-28(19-29)47-26-5-4-6-27(47)9-8-26/h7,10-11,14,17,20-23,26-29H,4-6,8-9,12-13,15-16,18-19H2,1-3H3,(H,41,43,44)
InChIKeyGGKYJXAVNGVLRL-UHFFFAOYSA-N
MW676.84 g/mol
LogP6.73
Rot. Bonds6

About 1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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 146640084) has the molecular formula C39H45FN8O2 and a molecular weight of 676.84 g/mol. Its IUPAC name is 1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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 CID146640084
Molecular FormulaC39H45FN8O2
Molecular Weight676.84 g/mol
Exact Mass676.36
IUPAC Name1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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(N3C4CCCC3CC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C39H45FN8O2/c1-23(2)46-22-42-34-20-33(44-37(36(34)46)43-32-11-14-41-21-31(32)40)25-7-10-30-35(17-25)48(38(50)39(30)12-15-45(16-13-39)24(3)49)29-18-28(19-29)47-26-5-4-6-27(47)9-8-26/h7,10-11,14,17,20-23,26-29H,4-6,8-9,12-13,15-16,18-19H2,1-3H3,(H,41,43,44)
InChIKeyGGKYJXAVNGVLRL-UHFFFAOYSA-N
XLogP6.73
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 ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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 146640084) is 1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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(N3C4CCCC3CC4)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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 GGKYJXAVNGVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN8O2/c1-23(2)46-22-42-34-20-33(44-37(36(34)46)43-32-11-14-41-21-31(32)40)25-7-10-30-35(17-25)48(38(50)39(30)12-15-45(16-13-39)24(3)49)29-18-28(19-29)47-26-5-4-6-27(47)9-8-26/h7,10-11,14,17,20-23,26-29H,4-6,8-9,12-13,15-16,18-19H2,1-3H3,(H,41,43,44).
What are the key properties of 1'-acetyl-1-[3-(8-azabicyclo[3.2.1]octan-8-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-(8-azabicyclo[3.2.1]octan-8-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 6.73, 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-(8-azabicyclo[3.2.1]octan-8-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 146640084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).