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

C39H44F2N8O2 — CID 146639992

IUPAC1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-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)C4(F)CC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H44F2N8O2/c1-24(2)48-23-43-32-21-31(45-35(34(32)48)44-30-8-13-42-22-29(30)40)25-6-7-28-33(18-25)49(27-19-26(20-27)46-14-4-3-5-15-46)36(50)38(28)11-16-47(17-12-38)37(51)39(41)9-10-39/h6-8,13,18,21-24,26-27H,3-5,9-12,14-17,19-20H2,1-2H3,(H,42,44,45)
InChIKeyHUZUUDWMBKIYJE-UHFFFAOYSA-N
MW694.83 g/mol
LogP6.68
Rot. Bonds7

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

1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639992) has the molecular formula C39H44F2N8O2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639992
Molecular FormulaC39H44F2N8O2
Molecular Weight694.83 g/mol
Exact Mass694.36
IUPAC Name1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-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)C4(F)CC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H44F2N8O2/c1-24(2)48-23-43-32-21-31(45-35(34(32)48)44-30-8-13-42-22-29(30)40)25-6-7-28-33(18-25)49(27-19-26(20-27)46-14-4-3-5-15-46)36(50)38(28)11-16-47(17-12-38)37(51)39(41)9-10-39/h6-8,13,18,21-24,26-27H,3-5,9-12,14-17,19-20H2,1-2H3,(H,42,44,45)
InChIKeyHUZUUDWMBKIYJE-UHFFFAOYSA-N
XLogP6.68
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-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 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639992) is 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[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'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-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)C4(F)CC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is HUZUUDWMBKIYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2N8O2/c1-24(2)48-23-43-32-21-31(45-35(34(32)48)44-30-8-13-42-22-29(30)40)25-6-7-28-33(18-25)49(27-19-26(20-27)46-14-4-3-5-15-46)36(50)38(28)11-16-47(17-12-38)37(51)39(41)9-10-39/h6-8,13,18,21-24,26-27H,3-5,9-12,14-17,19-20H2,1-2H3,(H,42,44,45).
What are the key properties of 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 694.83 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-fluorocyclopropanecarbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).