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

C24H16BrF4N5O — CID 118171343

IUPAC6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=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)
InChIKeyHJZKOBOALSFQEU-UHFFFAOYSA-N
MW546.32 g/mol
LogP6.14
Rot. Bonds4

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 Name6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118171343
Molecular FormulaC24H16BrF4N5O
Molecular Weight546.32 g/mol
Exact Mass545.05
IUPAC Name6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=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)
InChIKeyHJZKOBOALSFQEU-UHFFFAOYSA-N
XLogP6.14
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.32
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).