5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C22H17F3N6O4 — CID 59353359

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C22H17F3N6O4/c1-34-15-6-14(7-16(8-15)35-2)28-21-27-11-17(12-5-13(20(32)33)10-26-9-12)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyFJKIWAJXLQLDHW-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.20
Rot. Bonds7

About 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353359) has the molecular formula C22H17F3N6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353359
Molecular FormulaC22H17F3N6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C22H17F3N6O4/c1-34-15-6-14(7-16(8-15)35-2)28-21-27-11-17(12-5-13(20(32)33)10-26-9-12)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyFJKIWAJXLQLDHW-UHFFFAOYSA-N
XLogP4.20
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic 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 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353359) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is FJKIWAJXLQLDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4/c1-34-15-6-14(7-16(8-15)35-2)28-21-27-11-17(12-5-13(20(32)33)10-26-9-12)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 486.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).