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

C23H16BrF5N4O — CID 118171120

About 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171120) has the molecular formula C23H16BrF5N4O and a molecular weight of 539.30 g/mol. Its IUPAC name is 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118171120
• Molecular Formula: C23H16BrF5N4O
• Molecular Weight: 539.30 g/mol
• Exact Mass: 538.04
• IUPAC Name: 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2ccc(F)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc(Br)ccc12
• InChI: InChI=1S/C23H16BrF5N4O/c1-11-21(12(2)33(32-11)10-13-3-6-17(25)18(26)7-13)31-22(34)16-9-20(23(27,28)29)30-19-8-14(24)4-5-15(16)19/h3-9H,10H2,1-2H3,(H,31,34)
• InChIKey: GZRAKWQFBDIZAW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.30
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171120) is 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

What is the SMILES notation for 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The canonical SMILES for 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(F)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2cc(Br)ccc12.

What is the InChIKey of 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The InChIKey is GZRAKWQFBDIZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF5N4O/c1-11-21(12(2)33(32-11)10-13-3-6-17(25)18(26)7-13)31-22(34)16-9-20(23(27,28)29)30-19-8-14(24)4-5-15(16)19/h3-9H,10H2,1-2H3,(H,31,34).

What are the key properties of 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 539.30 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).