8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

C27H24F3N7O3 — CID 167559014

About 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (PubChem CID 167559014) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

• Compound Name: 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
• PubChem CID: 167559014
• Molecular Formula: C27H24F3N7O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.19
• IUPAC Name: 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
• SMILES: Cn1cc(NC(=O)N2CC3(C2)C(=O)N(c2ccc(C#N)c(F)c2)CC(=O)N3Cc2ccc(C(C)(F)F)cc2)cn1
• InChI: InChI=1S/C27H24F3N7O3/c1-26(29,30)19-6-3-17(4-7-19)12-37-23(38)14-36(21-8-5-18(10-31)22(28)9-21)24(39)27(37)15-35(16-27)25(40)33-20-11-32-34(2)13-20/h3-9,11,13H,12,14-16H2,1-2H3,(H,33,40)
• InChIKey: DJXGKAXMFUBFJH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?

The IUPAC name of 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (CID 167559014) is 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.

What is the SMILES notation for 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?

The canonical SMILES for 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is Cn1cc(NC(=O)N2CC3(C2)C(=O)N(c2ccc(C#N)c(F)c2)CC(=O)N3Cc2ccc(C(C)(F)F)cc2)cn1.

What is the InChIKey of 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?

The InChIKey is DJXGKAXMFUBFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c1-26(29,30)19-6-3-17(4-7-19)12-37-23(38)14-36(21-8-5-18(10-31)22(28)9-21)24(39)27(37)15-35(16-27)25(40)33-20-11-32-34(2)13-20/h3-9,11,13H,12,14-16H2,1-2H3,(H,33,40).

What are the key properties of 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?

8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 167559014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).