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

C42H53FN8O3 — CID 146640081

IUPAC1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1
InChIInChI=1S/C42H53FN8O3/c1-25(2)50-24-45-34-20-32(46-37(36(34)50)47-33-16-26(3)44-21-31(33)43)27-8-9-30-35(17-27)51(29-18-28(19-29)49-13-10-40(4,5)22-49)39(54)42(30)11-14-48(15-12-42)38(53)41(6,7)23-52/h8-9,16-17,20-21,24-25,28-29,52H,10-15,18-19,22-23H2,1-7H3,(H,44,46,47)
InChIKeyZTXVYDKWKAGQBL-UHFFFAOYSA-N
MW736.94 g/mol
LogP6.75
Rot. Bonds8

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

1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640081) has the molecular formula C42H53FN8O3 and a molecular weight of 736.94 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640081
Molecular FormulaC42H53FN8O3
Molecular Weight736.94 g/mol
Exact Mass736.42
IUPAC Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1
InChIInChI=1S/C42H53FN8O3/c1-25(2)50-24-45-34-20-32(46-37(36(34)50)47-33-16-26(3)44-21-31(33)43)27-8-9-30-35(17-27)51(29-18-28(19-29)49-13-10-40(4,5)22-49)39(54)42(30)11-14-48(15-12-42)38(53)41(6,7)23-52/h8-9,16-17,20-21,24-25,28-29,52H,10-15,18-19,22-23H2,1-7H3,(H,44,46,47)
InChIKeyZTXVYDKWKAGQBL-UHFFFAOYSA-N
XLogP6.75
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640081) is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one is Cc1cc(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)cc3ncn(C(C)C)c23)c(F)cn1.
What is the InChIKey of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is ZTXVYDKWKAGQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53FN8O3/c1-25(2)50-24-45-34-20-32(46-37(36(34)50)47-33-16-26(3)44-21-31(33)43)27-8-9-30-35(17-27)51(29-18-28(19-29)49-13-10-40(4,5)22-49)39(54)42(30)11-14-48(15-12-42)38(53)41(6,7)23-52/h8-9,16-17,20-21,24-25,28-29,52H,10-15,18-19,22-23H2,1-7H3,(H,44,46,47).
What are the key properties of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 736.94 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(5-fluoro-2-methyl-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-hydroxy-2,2-dimethylpropanoyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).