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

C32H28F5N5O3 — CID 161396189

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

1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 161396189) has the molecular formula C32H28F5N5O3 and a molecular weight of 625.60 g/mol. Its IUPAC name is 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
• PubChem CID: 161396189
• Molecular Formula: C32H28F5N5O3
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.21
• IUPAC Name: 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
• SMILES: CC(F)Oc1ccc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(F)c(C(F)(F)F)c4)n2)CC3)cc1
• InChI: InChI=1S/C32H28F5N5O3/c1-20(33)45-24-7-4-22(5-8-24)41-14-10-29(43)31(41)11-15-40(16-12-31)30(44)27-18-28(21-3-2-13-38-19-21)42(39-27)23-6-9-26(34)25(17-23)32(35,36)37/h2-9,13,17-20H,10-12,14-16H2,1H3
• InChIKey: FVZKEBBVXZKFBC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (CID 161396189) is 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one.

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

The canonical SMILES for 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one is CC(F)Oc1ccc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(F)c(C(F)(F)F)c4)n2)CC3)cc1.

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

The InChIKey is FVZKEBBVXZKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N5O3/c1-20(33)45-24-7-4-22(5-8-24)41-14-10-29(43)31(41)11-15-40(16-12-31)30(44)27-18-28(21-3-2-13-38-19-21)42(39-27)23-6-9-26(34)25(17-23)32(35,36)37/h2-9,13,17-20H,10-12,14-16H2,1H3.

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

1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 625.60 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1-fluoroethoxy)phenyl]-8-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 161396189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).