5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide

C₄₄H₅₃FN₈O₃ — CID 148851829

About 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide

5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide (PubChem CID 148851829) has the molecular formula C₄₄H₅₃FN₈O₃ and a molecular weight of 760.96 g/mol. Its IUPAC name is 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide
• PubChem CID: 148851829
• Molecular Formula: C₄₄H₅₃FN₈O₃
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.42
• IUPAC Name: 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide
• SMILES: CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC5CCC5)c(C)cc4F)n3)ccc12
• InChI: InChI=1S/C44H53FN8O3/c1-26(2)52-25-46-38-24-36(48-41(40(38)52)49-37-23-33(27(3)19-35(37)45)42(55)47-30-9-8-10-30)29-11-12-34-39(20-29)53(32-21-31(22-32)51-15-6-5-7-16-51)43(56)44(34)13-17-50(18-14-44)28(4)54/h11-12,19-20,23-26,30-32H,5-10,13-18,21-22H2,1-4H3,(H,47,55)(H,48,49)
• InChIKey: OXPHPZRKBAWYKH-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide?

The IUPAC name of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide (CID 148851829) is 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide.

What is the SMILES notation for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide?

The canonical SMILES for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4cc(C(=O)NC5CCC5)c(C)cc4F)n3)ccc12.

What is the InChIKey of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide?

The InChIKey is OXPHPZRKBAWYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53FN8O3/c1-26(2)52-25-46-38-24-36(48-41(40(38)52)49-37-23-33(27(3)19-35(37)45)42(55)47-30-9-8-10-30)29-11-12-34-39(20-29)53(32-21-31(22-32)51-15-6-5-7-16-51)43(56)44(34)13-17-50(18-14-44)28(4)54/h11-12,19-20,23-26,30-32H,5-10,13-18,21-22H2,1-4H3,(H,47,55)(H,48,49).

What are the key properties of 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide?

5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide has a molecular weight of 760.96 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[1'-acetyl-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-N-cyclobutyl-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 148851829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148851829 — identifiers, structure, computed properties (public domain)

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