6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C39H47FN8O3 — CID 146639973

IUPAC6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)O)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H47FN8O3/c1-24(2)47-23-42-32-21-31(44-35(34(32)47)43-30-10-13-41-22-29(30)40)25-8-9-28-33(18-25)48(27-19-26(20-27)45-14-6-5-7-15-45)37(50)39(28)11-16-46(17-12-39)36(49)38(3,4)51/h8-10,13,18,21-24,26-27,51H,5-7,11-12,14-17,19-20H2,1-4H3,(H,41,43,44)
InChIKeyQYKLEMGBYGJDSU-UHFFFAOYSA-N
MW694.86 g/mol
LogP5.95
Rot. Bonds7

About 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639973) has the molecular formula C39H47FN8O3 and a molecular weight of 694.86 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639973
Molecular FormulaC39H47FN8O3
Molecular Weight694.86 g/mol
Exact Mass694.38
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)O)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H47FN8O3/c1-24(2)47-23-42-32-21-31(44-35(34(32)47)43-30-10-13-41-22-29(30)40)25-8-9-28-33(18-25)48(27-19-26(20-27)45-14-6-5-7-15-45)37(50)39(28)11-16-46(17-12-39)36(49)38(3,4)51/h8-10,13,18,21-24,26-27,51H,5-7,11-12,14-17,19-20H2,1-4H3,(H,41,43,44)
InChIKeyQYKLEMGBYGJDSU-UHFFFAOYSA-N
XLogP5.95
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639973) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C(C)(C)O)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is QYKLEMGBYGJDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN8O3/c1-24(2)47-23-42-32-21-31(44-35(34(32)47)43-30-10-13-41-22-29(30)40)25-8-9-28-33(18-25)48(27-19-26(20-27)45-14-6-5-7-15-45)37(50)39(28)11-16-46(17-12-39)36(49)38(3,4)51/h8-10,13,18,21-24,26-27,51H,5-7,11-12,14-17,19-20H2,1-4H3,(H,41,43,44).
What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 694.86 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(2-hydroxy-2-methylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).