1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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

C41H51FN8O3 — CID 146640360

IUPAC1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5C[C@@H](C)[C@@H](C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H51FN8O3/c1-24(2)49-23-44-34-18-33(46-37(36(34)49)45-32-9-12-43-19-31(32)42)27-7-8-30-35(15-27)50(29-16-28(17-29)48-20-25(3)26(4)21-48)39(53)41(30)10-13-47(14-11-41)38(52)40(5,6)22-51/h7-9,12,15,18-19,23-26,28-29,51H,10-11,13-14,16-17,20-22H2,1-6H3,(H,43,45,46)/t25-,26+,28?,29?
InChIKeyNWUPZALXVMVGTN-VPBQXGPPSA-N
MW722.91 g/mol
LogP6.30
Rot. Bonds8

About 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 146640360) has the molecular formula C41H51FN8O3 and a molecular weight of 722.91 g/mol. Its IUPAC name is 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 CID146640360
Molecular FormulaC41H51FN8O3
Molecular Weight722.91 g/mol
Exact Mass722.41
IUPAC Name1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5C[C@@H](C)[C@@H](C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H51FN8O3/c1-24(2)49-23-44-34-18-33(46-37(36(34)49)45-32-9-12-43-19-31(32)42)27-7-8-30-35(15-27)50(29-16-28(17-29)48-20-25(3)26(4)21-48)39(53)41(30)10-13-47(14-11-41)38(52)40(5,6)22-51/h7-9,12,15,18-19,23-26,28-29,51H,10-11,13-14,16-17,20-22H2,1-6H3,(H,43,45,46)/t25-,26+,28?,29?
InChIKeyNWUPZALXVMVGTN-VPBQXGPPSA-N
XLogP6.30
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 146640360) is 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5C[C@@H](C)[C@@H](C)C5)C3)C(=O)C43CCN(C(=O)C(C)(C)CO)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 NWUPZALXVMVGTN-VPBQXGPPSA-N. The full InChI is InChI=1S/C41H51FN8O3/c1-24(2)49-23-44-34-18-33(46-37(36(34)49)45-32-9-12-43-19-31(32)42)27-7-8-30-35(15-27)50(29-16-28(17-29)48-20-25(3)26(4)21-48)39(53)41(30)10-13-47(14-11-41)38(52)40(5,6)22-51/h7-9,12,15,18-19,23-26,28-29,51H,10-11,13-14,16-17,20-22H2,1-6H3,(H,43,45,46)/t25-,26+,28?,29?.
What are the key properties of 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 722.91 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,4R)-3,4-dimethylpyrrolidin-1-yl]cyclobutyl]-6-[4-[(3-fluoro-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 146640360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).