Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C₄₀H₄₉FN₈O₃ — CID 146592351

About Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 146592351) has the molecular formula C₄₀H₄₉FN₈O₃ and a molecular weight of 708.88 g/mol. Its IUPAC name is tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 146592351
• Molecular Formula: C₄₀H₄₉FN₈O₃
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.39
• IUPAC Name: tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC(C)(C)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccncc3F)c21
• InChI: InChI=1S/C40H49FN8O3/c1-24(2)48-23-43-32-19-31(45-35(34(32)48)44-30-10-13-42-20-29(30)41)25-8-9-28-33(16-25)49(27-17-26(18-27)47-21-39(6,7)22-47)36(50)40(28)11-14-46(15-12-40)37(51)52-38(3,4)5/h8-10,13,16,19-20,23-24,26-27H,11-12,14-15,17-18,21-22H2,1-7H3,(H,42,44,45)
• InChIKey: QQVIDSSIOSTYTC-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 146592351) is tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC(C)(C)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccncc3F)c21.

What is the InChIKey of Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?

The InChIKey is QQVIDSSIOSTYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O3/c1-24(2)48-23-43-32-19-31(45-35(34(32)48)44-30-10-13-42-20-29(30)41)25-8-9-28-33(16-25)49(27-17-26(18-27)47-21-39(6,7)22-47)36(50)40(28)11-14-46(15-12-40)37(51)52-38(3,4)5/h8-10,13,16,19-20,23-24,26-27H,11-12,14-15,17-18,21-22H2,1-7H3,(H,42,44,45).

What are the key properties of Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?

Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 708.88 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 1-[3-(3,3-dimethylazetidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146592351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146592351 — identifiers, structure, computed properties (public domain)

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