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

C29H22ClF5N6O2 — CID 118215047

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

1-(3-chloro-4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215047) has the molecular formula C29H22ClF5N6O2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 118215047
• Molecular Formula: C29H22ClF5N6O2
• Molecular Weight: 616.98 g/mol
• Exact Mass: 616.14
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-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)NCN2c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C29H22ClF5N6O2/c30-21-12-18(4-6-22(21)31)40-16-37-27(43)28(40)7-10-39(11-8-28)26(42)24-14-25(17-2-1-9-36-15-17)41(38-24)19-3-5-20(23(32)13-19)29(33,34)35/h1-6,9,12-15H,7-8,10-11,16H2,(H,37,43)
• InChIKey: UQWRUUCDOXKUMM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215047) is 1-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-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)NCN2c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-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 UQWRUUCDOXKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF5N6O2/c30-21-12-18(4-6-22(21)31)40-16-37-27(43)28(40)7-10-39(11-8-28)26(42)24-14-25(17-2-1-9-36-15-17)41(38-24)19-3-5-20(23(32)13-19)29(33,34)35/h1-6,9,12-15H,7-8,10-11,16H2,(H,37,43).

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

1-(3-chloro-4-fluorophenyl)-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 616.98 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-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 118215047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).