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

C29H21F7N6O2 — CID 118215027

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

8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215027) has the molecular formula C29H21F7N6O2 and a molecular weight of 618.51 g/mol. Its IUPAC name is 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 118215027
• Molecular Formula: C29H21F7N6O2
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.16
• IUPAC Name: 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C29H21F7N6O2/c30-20-10-17(3-4-19(20)29(34,35)36)42-24(16-2-1-7-37-14-16)13-23(39-42)26(43)40-8-5-28(6-9-40)27(44)38-15-41(28)18-11-21(31)25(33)22(32)12-18/h1-4,7,10-14H,5-6,8-9,15H2,(H,38,44)
• InChIKey: FVLFNDFKRVFRCD-UHFFFAOYSA-N
• XLogP: 5.08
• 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	618.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215027) is 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

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

The canonical SMILES for 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1cc(F)c(F)c(F)c1.

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

The InChIKey is FVLFNDFKRVFRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F7N6O2/c30-20-10-17(3-4-19(20)29(34,35)36)42-24(16-2-1-7-37-14-16)13-23(39-42)26(43)40-8-5-28(6-9-40)27(44)38-15-41(28)18-11-21(31)25(33)22(32)12-18/h1-4,7,10-14H,5-6,8-9,15H2,(H,38,44).

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

8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 618.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(3,4,5-trifluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118215027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).