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

C31H27F5N6O2 — CID 118215072

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

1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215072) has the molecular formula C31H27F5N6O2 and a molecular weight of 610.59 g/mol. Its IUPAC name is 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 118215072
• Molecular Formula: C31H27F5N6O2
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.21
• IUPAC Name: 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: Cc1cc(N2CNC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n2)CC3)cc(C)c1F
• InChI: InChI=1S/C31H27F5N6O2/c1-18-12-22(13-19(2)27(18)33)41-17-38-29(44)30(41)7-10-40(11-8-30)28(43)25-15-26(20-4-3-9-37-16-20)42(39-25)21-5-6-23(24(32)14-21)31(34,35)36/h3-6,9,12-16H,7-8,10-11,17H2,1-2H3,(H,38,44)
• InChIKey: NXPDAOKLDWMPEG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215072) is 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

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

The canonical SMILES for 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cc(N2CNC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n2)CC3)cc(C)c1F.

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

The InChIKey is NXPDAOKLDWMPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N6O2/c1-18-12-22(13-19(2)27(18)33)41-17-38-29(44)30(41)7-10-40(11-8-30)28(43)25-15-26(20-4-3-9-37-16-20)42(39-25)21-5-6-23(24(32)14-21)31(34,35)36/h3-6,9,12-16H,7-8,10-11,17H2,1-2H3,(H,38,44).

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

1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 610.59 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-3,5-dimethylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118215072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).