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

C29H22F6N6O2 — CID 118209241

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

8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118209241) has the molecular formula C29H22F6N6O2 and a molecular weight of 600.52 g/mol. Its IUPAC name is 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 118209241
• Molecular Formula: C29H22F6N6O2
• Molecular Weight: 600.52 g/mol
• Exact Mass: 600.17
• IUPAC Name: 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
• InChI: InChI=1S/C29H22F6N6O2/c30-18-3-5-19(6-4-18)40-16-37-27(43)28(40)7-10-39(11-8-28)26(42)23-14-24(17-2-1-9-36-15-17)41(38-23)20-12-21(31)25(22(32)13-20)29(33,34)35/h1-6,9,12-15H,7-8,10-11,16H2,(H,37,43)
• InChIKey: RCAAHNIDSQTAOC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 118209241) is 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

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

The canonical SMILES for 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.

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

The InChIKey is RCAAHNIDSQTAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N6O2/c30-18-3-5-19(6-4-18)40-16-37-27(43)28(40)7-10-39(11-8-28)26(42)23-14-24(17-2-1-9-36-15-17)41(38-23)20-12-21(31)25(22(32)13-20)29(33,34)35/h1-6,9,12-15H,7-8,10-11,16H2,(H,37,43).

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

8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 600.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118209241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).