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

C40H46FN11O2 — CID 146639989

IUPAC1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)c4cnnn4C)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H46FN11O2/c1-24(2)51-23-43-32-19-31(46-36(35(32)51)45-30-8-12-42-20-29(30)41)25-6-7-28-33(16-25)52(27-17-26(18-27)50-13-9-39(3,4)22-50)38(54)40(28)10-14-49(15-11-40)37(53)34-21-44-47-48(34)5/h6-8,12,16,19-21,23-24,26-27H,9-11,13-15,17-18,22H2,1-5H3,(H,42,45,46)
InChIKeyHUOINXFKVCCZES-UHFFFAOYSA-N
MW731.88 g/mol
LogP5.87
Rot. Bonds7

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

1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639989) has the molecular formula C40H46FN11O2 and a molecular weight of 731.88 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639989
Molecular FormulaC40H46FN11O2
Molecular Weight731.88 g/mol
Exact Mass731.38
IUPAC Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)c4cnnn4C)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H46FN11O2/c1-24(2)51-23-43-32-19-31(46-36(35(32)51)45-30-8-12-42-20-29(30)41)25-6-7-28-33(16-25)52(27-17-26(18-27)50-13-9-39(3,4)22-50)38(54)40(28)10-14-49(15-11-40)37(53)34-21-44-47-48(34)5/h6-8,12,16,19-21,23-24,26-27H,9-11,13-15,17-18,22H2,1-5H3,(H,42,45,46)
InChIKeyHUOINXFKVCCZES-UHFFFAOYSA-N
XLogP5.87
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)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-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639989) is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)c4cnnn4C)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is HUOINXFKVCCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN11O2/c1-24(2)51-23-43-32-19-31(46-36(35(32)51)45-30-8-12-42-20-29(30)41)25-6-7-28-33(16-25)52(27-17-26(18-27)50-13-9-39(3,4)22-50)38(54)40(28)10-14-49(15-11-40)37(53)34-21-44-47-48(34)5/h6-8,12,16,19-21,23-24,26-27H,9-11,13-15,17-18,22H2,1-5H3,(H,42,45,46).
What are the key properties of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 731.88 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyltriazole-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).