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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C41H49FN8O3 — CID 146640223

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-methyloxetane-3-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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640223) has the molecular formula C41H49FN8O3 and a molecular weight of 720.89 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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 146640223
• Molecular Formula: C41H49FN8O3
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.39
• IUPAC Name: 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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21
• InChI: InChI=1S/C41H49FN8O3/c1-25(2)49-24-44-33-19-32(46-36(35(33)49)45-31-8-12-43-20-30(31)42)26-6-7-29-34(16-26)50(28-17-27(18-28)48-13-9-39(3,4)21-48)38(52)41(29)10-14-47(15-11-41)37(51)40(5)22-53-23-40/h6-8,12,16,19-20,24-25,27-28H,9-11,13-15,17-18,21-23H2,1-5H3,(H,43,45,46)
• InChIKey: GEEWQBMDTGUAEY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methyloxetane-3-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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640223) 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-methyloxetane-3-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-methyloxetane-3-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-methyloxetane-3-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)C4(C)COC4)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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is GEEWQBMDTGUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN8O3/c1-25(2)49-24-44-33-19-32(46-36(35(33)49)45-31-8-12-43-20-30(31)42)26-6-7-29-34(16-26)50(28-17-27(18-28)48-13-9-39(3,4)21-48)38(52)41(29)10-14-47(15-11-41)37(51)40(5)22-53-23-40/h6-8,12,16,19-20,24-25,27-28H,9-11,13-15,17-18,21-23H2,1-5H3,(H,43,45,46).

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-methyloxetane-3-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-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 720.89 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 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-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).