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

C24H17BrF3N5O — CID 118171017

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

6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171017) has the molecular formula C24H17BrF3N5O and a molecular weight of 528.33 g/mol. Its IUPAC name is 6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118171017
• Molecular Formula: C24H17BrF3N5O
• Molecular Weight: 528.33 g/mol
• Exact Mass: 527.06
• IUPAC Name: 6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2cccc(C#N)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
• InChI: InChI=1S/C24H17BrF3N5O/c1-13-22(14(2)33(32-13)12-16-5-3-4-15(8-16)11-29)31-23(34)19-10-21(24(26,27)28)30-20-7-6-17(25)9-18(19)20/h3-10H,12H2,1-2H3,(H,31,34)
• InChIKey: RBCMRTUVZIJCEQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.33
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171017) is 6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

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

The canonical SMILES for 6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2cccc(C#N)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.

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

The InChIKey is RBCMRTUVZIJCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N5O/c1-13-22(14(2)33(32-13)12-16-5-3-4-15(8-16)11-29)31-23(34)19-10-21(24(26,27)28)30-20-7-6-17(25)9-18(19)20/h3-10H,12H2,1-2H3,(H,31,34).

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

6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 528.33 g/mol, XLogP of 6.00, 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-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).