2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid

C24H17F3N4O2 — CID 118092797

IUPAC2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccccc3C(=O)O)nc2)c1
InChIInChI=1S/C24H17F3N4O2/c1-14-10-16(12-17(11-14)30-23-28-9-8-21(31-23)24(25,26)27)15-6-7-20(29-13-15)18-4-2-3-5-19(18)22(32)33/h2-13H,1H3,(H,32,33)(H,28,30,31)
InChIKeyLMGDVNOCATVIJH-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.97
Rot. Bonds5

About 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid

2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid (PubChem CID 118092797) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid
PubChem CID118092797
Molecular FormulaC24H17F3N4O2
Molecular Weight450.42 g/mol
Exact Mass450.13
IUPAC Name2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccccc3C(=O)O)nc2)c1
InChIInChI=1S/C24H17F3N4O2/c1-14-10-16(12-17(11-14)30-23-28-9-8-21(31-23)24(25,26)27)15-6-7-20(29-13-15)18-4-2-3-5-19(18)22(32)33/h2-13H,1H3,(H,32,33)(H,28,30,31)
InChIKeyLMGDVNOCATVIJH-UHFFFAOYSA-N
XLogP5.97
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849122
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260
2-[(2-{[4-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647261
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid (CID 118092797) is 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(-c3ccccc3C(=O)O)nc2)c1.
What is the InChIKey of 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid?
The InChIKey is LMGDVNOCATVIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c1-14-10-16(12-17(11-14)30-23-28-9-8-21(31-23)24(25,26)27)15-6-7-20(29-13-15)18-4-2-3-5-19(18)22(32)33/h2-13H,1H3,(H,32,33)(H,28,30,31).
What are the key properties of 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid?
2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid has a molecular weight of 450.42 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 118092797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).