1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

C29H23F5N6O2 — CID 123958330

About 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 123958330) has the molecular formula C29H23F5N6O2 and a molecular weight of 582.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 123958330
• Molecular Formula: C29H23F5N6O2
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.18
• IUPAC Name: 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(c1cc(-c2ccccn2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
• InChI: InChI=1S/C29H23F5N6O2/c30-18-4-6-19(7-5-18)39-17-36-27(42)28(39)10-13-38(14-11-28)26(41)24-16-25(23-3-1-2-12-35-23)40(37-24)20-8-9-21(22(31)15-20)29(32,33)34/h1-9,12,15-16H,10-11,13-14,17H2,(H,36,42)
• InChIKey: NIGZKBBOMCWQSK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 123958330) is 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2ccccn2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is NIGZKBBOMCWQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5N6O2/c30-18-4-6-19(7-5-18)39-17-36-27(42)28(39)10-13-38(14-11-28)26(41)24-16-25(23-3-1-2-12-35-23)40(37-24)20-8-9-21(22(31)15-20)29(32,33)34/h1-9,12,15-16H,10-11,13-14,17H2,(H,36,42).

What are the key properties of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 582.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 123958330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).