1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C40H46FIN8O3 — CID 163483320

About 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one

1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 163483320) has the molecular formula C40H46FIN8O3 and a molecular weight of 832.76 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 163483320
• Molecular Formula: C40H46FIN8O3
• Molecular Weight: 832.76 g/mol
• Exact Mass: 832.27
• IUPAC Name: 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: CC(I)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C4CCO4)CC3)nc(Nc3ccncc3F)c21
• InChI: InChI=1S/C40H46FIN8O3/c1-24(42)49-23-44-32-20-31(46-36(35(32)49)45-30-7-12-43-21-29(30)41)25-5-6-28-33(17-25)50(27-18-26(19-27)48-13-4-9-39(2,3)22-48)38(52)40(28)10-14-47(15-11-40)37(51)34-8-16-53-34/h5-7,12,17,20-21,23-24,26-27,34H,4,8-11,13-16,18-19,22H2,1-3H3,(H,43,45,46)
• InChIKey: CGLCUGNKSHLRPV-UHFFFAOYSA-N
• XLogP: 6.98
• 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	832.76
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 163483320) is 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one is CC(I)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C4CCO4)CC3)nc(Nc3ccncc3F)c21.

What is the InChIKey of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is CGLCUGNKSHLRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FIN8O3/c1-24(42)49-23-44-32-20-31(46-36(35(32)49)45-30-7-12-43-21-29(30)41)25-5-6-28-33(17-25)50(27-18-26(19-27)48-13-4-9-39(2,3)22-48)38(52)40(28)10-14-47(15-11-40)37(51)34-8-16-53-34/h5-7,12,17,20-21,23-24,26-27,34H,4,8-11,13-16,18-19,22H2,1-3H3,(H,43,45,46).

What are the key properties of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one?

1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 832.76 g/mol, XLogP of 6.98, 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-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-(1-iodoethyl)imidazo[4,5-c]pyridin-6-yl]-1'-(oxetane-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 163483320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).