6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C24H16BrF4N5O — CID 118171343

About 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171343) has the molecular formula C24H16BrF4N5O and a molecular weight of 546.32 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118171343
• Molecular Formula: C24H16BrF4N5O
• Molecular Weight: 546.32 g/mol
• Exact Mass: 545.05
• IUPAC Name: 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
• InChI: InChI=1S/C24H16BrF4N5O/c1-12-22(13(2)34(33-12)11-15-4-3-14(10-30)7-19(15)26)32-23(35)18-9-21(24(27,28)29)31-20-6-5-16(25)8-17(18)20/h3-9H,11H2,1-2H3,(H,32,35)
• InChIKey: HJZKOBOALSFQEU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.32
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171343) is 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The canonical SMILES for 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The InChIKey is HJZKOBOALSFQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF4N5O/c1-12-22(13(2)34(33-12)11-15-4-3-14(10-30)7-19(15)26)32-23(35)18-9-21(24(27,28)29)31-20-6-5-16(25)8-17(18)20/h3-9H,11H2,1-2H3,(H,32,35).

What are the key properties of 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 546.32 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).