1'-(3-fluoro-2,2-dimethylpropanoyl)-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

C40H48F2N8O2 — CID 146640065

IUPAC1'-(3-fluoro-2,2-dimethylpropanoyl)-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)C(C)(C)CF)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H48F2N8O2/c1-25(2)49-24-44-33-21-32(46-36(35(33)49)45-31-10-13-43-22-30(31)42)26-8-9-29-34(18-26)50(28-19-27(20-28)47-14-6-5-7-15-47)38(52)40(29)11-16-48(17-12-40)37(51)39(3,4)23-41/h8-10,13,18,21-22,24-25,27-28H,5-7,11-12,14-17,19-20,23H2,1-4H3,(H,43,45,46)
InChIKeyVJMCAIPHVIDHGC-UHFFFAOYSA-N
MW710.87 g/mol
LogP7.18
Rot. Bonds8

About 1'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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 146640065) has the molecular formula C40H48F2N8O2 and a molecular weight of 710.87 g/mol. Its IUPAC name is 1'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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 CID146640065
Molecular FormulaC40H48F2N8O2
Molecular Weight710.87 g/mol
Exact Mass710.39
IUPAC Name1'-(3-fluoro-2,2-dimethylpropanoyl)-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)C(C)(C)CF)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H48F2N8O2/c1-25(2)49-24-44-33-21-32(46-36(35(33)49)45-31-10-13-43-22-30(31)42)26-8-9-29-34(18-26)50(28-19-27(20-28)47-14-6-5-7-15-47)38(52)40(29)11-16-48(17-12-40)37(51)39(3,4)23-41/h8-10,13,18,21-22,24-25,27-28H,5-7,11-12,14-17,19-20,23H2,1-4H3,(H,43,45,46)
InChIKeyVJMCAIPHVIDHGC-UHFFFAOYSA-N
XLogP7.18
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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 146640065) is 1'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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)C(C)(C)CF)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1'-(3-fluoro-2,2-dimethylpropanoyl)-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 VJMCAIPHVIDHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N8O2/c1-25(2)49-24-44-33-21-32(46-36(35(33)49)45-31-10-13-43-22-30(31)42)26-8-9-29-34(18-26)50(28-19-27(20-28)47-14-6-5-7-15-47)38(52)40(29)11-16-48(17-12-40)37(51)39(3,4)23-41/h8-10,13,18,21-22,24-25,27-28H,5-7,11-12,14-17,19-20,23H2,1-4H3,(H,43,45,46).
What are the key properties of 1'-(3-fluoro-2,2-dimethylpropanoyl)-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'-(3-fluoro-2,2-dimethylpropanoyl)-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 710.87 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluoro-2,2-dimethylpropanoyl)-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 146640065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).