2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid

C27H21F3N4O3 — CID 69237319

IUPAC2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(CC(=O)O)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C27H21F3N4O3/c1-16-6-7-20(17(2)8-16)14-34-24(10-23(27(28,29)30)22(11-31)26(34)37)19-5-3-4-18(9-19)21-12-32-33(13-21)15-25(35)36/h3-10,12-13H,14-15H2,1-2H3,(H,35,36)
InChIKeyWUCPEJZYMSOPNJ-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.02
Rot. Bonds6

About 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid

2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid (PubChem CID 69237319) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid
PubChem CID69237319
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC Name2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(CC(=O)O)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C27H21F3N4O3/c1-16-6-7-20(17(2)8-16)14-34-24(10-23(27(28,29)30)22(11-31)26(34)37)19-5-3-4-18(9-19)21-12-32-33(13-21)15-25(35)36/h3-10,12-13H,14-15H2,1-2H3,(H,35,36)
InChIKeyWUCPEJZYMSOPNJ-UHFFFAOYSA-N
XLogP5.02
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid (CID 69237319) is 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid is Cc1ccc(Cn2c(-c3cccc(-c4cnn(CC(=O)O)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid?
The InChIKey is WUCPEJZYMSOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-16-6-7-20(17(2)8-16)14-34-24(10-23(27(28,29)30)22(11-31)26(34)37)19-5-3-4-18(9-19)21-12-32-33(13-21)15-25(35)36/h3-10,12-13H,14-15H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid?
2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid has a molecular weight of 506.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 69237319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).