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

C23H17BrF4N4O — CID 118171898

IUPAC6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C23H17BrF4N4O/c1-12-21(13(2)32(31-12)11-14-4-3-5-16(25)8-14)30-22(33)18-10-20(23(26,27)28)29-19-7-6-15(24)9-17(18)19/h3-10H,11H2,1-2H3,(H,30,33)
InChIKeyDIXWFEGEYDTVDA-UHFFFAOYSA-N
MW521.31 g/mol
LogP6.27
Rot. Bonds4

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

6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171898) has the molecular formula C23H17BrF4N4O and a molecular weight of 521.31 g/mol. Its IUPAC name is 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118171898
Molecular FormulaC23H17BrF4N4O
Molecular Weight521.31 g/mol
Exact Mass520.05
IUPAC Name6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C23H17BrF4N4O/c1-12-21(13(2)32(31-12)11-14-4-3-5-16(25)8-14)30-22(33)18-10-20(23(26,27)28)29-19-7-6-15(24)9-17(18)19/h3-10H,11H2,1-2H3,(H,30,33)
InChIKeyDIXWFEGEYDTVDA-UHFFFAOYSA-N
XLogP6.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.31
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172016
6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171017
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170912
6-bromo-N-[3,5-dimethyl-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172170
methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 118171135
7-bromo-N-[1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171120
6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172267
6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172075
6-bromo-N-[3,5-dimethyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 126561388
6-bromo-N-[1-[[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171810

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171898) is 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is DIXWFEGEYDTVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF4N4O/c1-12-21(13(2)32(31-12)11-14-4-3-5-16(25)8-14)30-22(33)18-10-20(23(26,27)28)29-19-7-6-15(24)9-17(18)19/h3-10H,11H2,1-2H3,(H,30,33).
What are the key properties of 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 521.31 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).