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

C40H49FN8O3 — CID 146592458

IUPAC6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-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)CO)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H49FN8O3/c1-25(2)48-24-43-33-21-32(45-36(35(33)48)44-31-10-13-42-22-30(31)41)26-8-9-29-34(18-26)49(28-19-27(20-28)46-14-6-5-7-15-46)38(52)40(29)11-16-47(17-12-40)37(51)39(3,4)23-50/h8-10,13,18,21-22,24-25,27-28,50H,5-7,11-12,14-17,19-20,23H2,1-4H3,(H,42,44,45)
InChIKeyVYKKKWGTFHCVCD-UHFFFAOYSA-N
MW708.88 g/mol
LogP6.20
Rot. Bonds8

About 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146592458) has the molecular formula C40H49FN8O3 and a molecular weight of 708.88 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146592458
Molecular FormulaC40H49FN8O3
Molecular Weight708.88 g/mol
Exact Mass708.39
IUPAC Name6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-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)CO)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H49FN8O3/c1-25(2)48-24-43-33-21-32(45-36(35(33)48)44-31-10-13-42-22-30(31)41)26-8-9-29-34(18-26)49(28-19-27(20-28)46-14-6-5-7-15-46)38(52)40(29)11-16-47(17-12-40)37(51)39(3,4)23-50/h8-10,13,18,21-22,24-25,27-28,50H,5-7,11-12,14-17,19-20,23H2,1-4H3,(H,42,44,45)
InChIKeyVYKKKWGTFHCVCD-UHFFFAOYSA-N
XLogP6.20
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.88
LogP ≤ 56.20
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'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146592458) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-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)CO)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'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is VYKKKWGTFHCVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O3/c1-25(2)48-24-43-33-21-32(45-36(35(33)48)44-31-10-13-42-22-30(31)41)26-8-9-29-34(18-26)49(28-19-27(20-28)46-14-6-5-7-15-46)38(52)40(29)11-16-47(17-12-40)37(51)39(3,4)23-50/h8-10,13,18,21-22,24-25,27-28,50H,5-7,11-12,14-17,19-20,23H2,1-4H3,(H,42,44,45).
What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)-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'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 708.88 g/mol, XLogP of 6.20, 8 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'-(3-hydroxy-2,2-dimethylpropanoyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146592458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).