3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid

C28H19F3N6O4 — CID 53250865

IUPAC3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1ncc(-c2ccc(NC(=O)c3cn(-c4ccccn4)nc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C28H19F3N6O4/c1-16-12-18(26(39)40)7-10-22(16)41-27-33-13-19(14-34-27)17-5-8-20(9-6-17)35-25(38)21-15-37(23-4-2-3-11-32-23)36-24(21)28(29,30)31/h2-15H,1H3,(H,35,38)(H,39,40)
InChIKeyKGXJVATXWHQIAV-UHFFFAOYSA-N
MW560.49 g/mol
LogP5.79
Rot. Bonds7

About 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid

3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid (PubChem CID 53250865) has the molecular formula C28H19F3N6O4 and a molecular weight of 560.49 g/mol. Its IUPAC name is 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid
PubChem CID53250865
Molecular FormulaC28H19F3N6O4
Molecular Weight560.49 g/mol
Exact Mass560.14
IUPAC Name3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1ncc(-c2ccc(NC(=O)c3cn(-c4ccccn4)nc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C28H19F3N6O4/c1-16-12-18(26(39)40)7-10-22(16)41-27-33-13-19(14-34-27)17-5-8-20(9-6-17)35-25(38)21-15-37(23-4-2-3-11-32-23)36-24(21)28(29,30)31/h2-15H,1H3,(H,35,38)(H,39,40)
InChIKeyKGXJVATXWHQIAV-UHFFFAOYSA-N
XLogP5.79
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic 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 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid?
The IUPAC name of 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid (CID 53250865) is 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid?
The canonical SMILES for 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid is Cc1cc(C(=O)O)ccc1Oc1ncc(-c2ccc(NC(=O)c3cn(-c4ccccn4)nc3C(F)(F)F)cc2)cn1.
What is the InChIKey of 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid?
The InChIKey is KGXJVATXWHQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O4/c1-16-12-18(26(39)40)7-10-22(16)41-27-33-13-19(14-34-27)17-5-8-20(9-6-17)35-25(38)21-15-37(23-4-2-3-11-32-23)36-24(21)28(29,30)31/h2-15H,1H3,(H,35,38)(H,39,40).
What are the key properties of 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid?
3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid has a molecular weight of 560.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]pyrimidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 53250865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).