N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide

C25H20F4N4O2 — CID 159947517

IUPACN-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
SMILESCCC(=O)c1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C)c2ccccc2n1
InChIInChI=1S/C25H20F4N4O2/c1-3-21(34)20-12-18(17-6-4-5-7-19(17)30-20)24(35)31-22-14(2)33(32-23(22)25(27,28)29)13-15-8-10-16(26)11-9-15/h4-12H,3,13H2,1-2H3,(H,31,35)
InChIKeyOBRGZVOOWZGKCM-UHFFFAOYSA-N
MW484.45 g/mol
LogP5.79
Rot. Bonds6

About N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide

N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide (PubChem CID 159947517) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
PubChem CID159947517
Molecular FormulaC25H20F4N4O2
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
SMILESCCC(=O)c1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C)c2ccccc2n1
InChIInChI=1S/C25H20F4N4O2/c1-3-21(34)20-12-18(17-6-4-5-7-19(17)30-20)24(35)31-22-14(2)33(32-23(22)25(27,28)29)13-15-8-10-16(26)11-9-15/h4-12H,3,13H2,1-2H3,(H,31,35)
InChIKeyOBRGZVOOWZGKCM-UHFFFAOYSA-N
XLogP5.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
CID 118191426
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
2-N-[1-[(4-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172557
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 158744063
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126561241
6,7-difluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172340
N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide
CID 118170913

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide (CID 159947517) is N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide is CCC(=O)c1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C)c2ccccc2n1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide?
The InChIKey is OBRGZVOOWZGKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c1-3-21(34)20-12-18(17-6-4-5-7-19(17)30-20)24(35)31-22-14(2)33(32-23(22)25(27,28)29)13-15-8-10-16(26)11-9-15/h4-12H,3,13H2,1-2H3,(H,31,35).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide is sourced from PubChem (CID 159947517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).