1'-(cyclopropanecarbonyl)-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

C39H45FN8O2 — CID 146639978

IUPAC1'-(cyclopropanecarbonyl)-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)C4CC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H45FN8O2/c1-24(2)47-23-42-33-21-32(44-36(35(33)47)43-31-10-13-41-22-30(31)40)26-8-9-29-34(18-26)48(28-19-27(20-28)45-14-4-3-5-15-45)38(50)39(29)11-16-46(17-12-39)37(49)25-6-7-25/h8-10,13,18,21-25,27-28H,3-7,11-12,14-17,19-20H2,1-2H3,(H,41,43,44)
InChIKeyAMIUHUMGEMKYQW-UHFFFAOYSA-N
MW676.84 g/mol
LogP6.59
Rot. Bonds7

About 1'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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 146639978) has the molecular formula C39H45FN8O2 and a molecular weight of 676.84 g/mol. Its IUPAC name is 1'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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 CID146639978
Molecular FormulaC39H45FN8O2
Molecular Weight676.84 g/mol
Exact Mass676.36
IUPAC Name1'-(cyclopropanecarbonyl)-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)C4CC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C39H45FN8O2/c1-24(2)47-23-42-33-21-32(44-36(35(33)47)43-31-10-13-41-22-30(31)40)26-8-9-29-34(18-26)48(28-19-27(20-28)45-14-4-3-5-15-45)38(50)39(29)11-16-46(17-12-39)37(49)25-6-7-25/h8-10,13,18,21-25,27-28H,3-7,11-12,14-17,19-20H2,1-2H3,(H,41,43,44)
InChIKeyAMIUHUMGEMKYQW-UHFFFAOYSA-N
XLogP6.59
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
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'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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 146639978) is 1'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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)C4CC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1'-(cyclopropanecarbonyl)-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 AMIUHUMGEMKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN8O2/c1-24(2)47-23-42-33-21-32(44-36(35(33)47)43-31-10-13-41-22-30(31)40)26-8-9-29-34(18-26)48(28-19-27(20-28)45-14-4-3-5-15-45)38(50)39(29)11-16-46(17-12-39)37(49)25-6-7-25/h8-10,13,18,21-25,27-28H,3-7,11-12,14-17,19-20H2,1-2H3,(H,41,43,44).
What are the key properties of 1'-(cyclopropanecarbonyl)-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'-(cyclopropanecarbonyl)-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 676.84 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropanecarbonyl)-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 146639978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).