5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

C47H40F6N12O6 — CID 158524763

IUPAC5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
InChIInChI=1S/C24H21F3N6O3.C23H19F3N6O3/c1-13-7-14(2)9-16(8-13)30-23-29-12-18(15-10-17(22(34)36-4)21(35-3)28-11-15)20(31-23)33-6-5-19(32-33)24(25,26)27;1-12-6-13(2)8-15(7-12)29-22-28-11-17(14-9-16(21(33)34)20(35-3)27-10-14)19(30-22)32-5-4-18(31-32)23(24,25)26/h5-12H,1-4H3,(H,29,30,31);4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyHMQSUHWXMIBQST-UHFFFAOYSA-N
MW982.90 g/mol
LogP9.71
Rot. Bonds12

About 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate

5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 158524763) has the molecular formula C47H40F6N12O6 and a molecular weight of 982.90 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID158524763
Molecular FormulaC47H40F6N12O6
Molecular Weight982.90 g/mol
Exact Mass982.31
IUPAC Name5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
InChIInChI=1S/C24H21F3N6O3.C23H19F3N6O3/c1-13-7-14(2)9-16(8-13)30-23-29-12-18(15-10-17(22(34)36-4)21(35-3)28-11-15)20(31-23)33-6-5-19(32-33)24(25,26)27;1-12-6-13(2)8-15(7-12)29-22-28-11-17(14-9-16(21(33)34)20(35-3)27-10-14)19(30-22)32-5-4-18(31-32)23(24,25)26/h5-12H,1-4H3,(H,29,30,31);4-11H,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyHMQSUHWXMIBQST-UHFFFAOYSA-N
XLogP9.71
TPSA219.10 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.90
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-{2-[(3,5-dimethylphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylate
CID 59353174
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylic acid
CID 59353198
5-{2-[(3,5-dimethoxyphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylic acid
CID 59353266
5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxy-N-(3-morpholin-4-ylpropylsulfonyl)pyridine-3-carboxamide
CID 59353268
Methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 59353319
5-[2-(3-Chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 59353342
methyl 5-{2-[(3-chloro-5-methylphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylate
CID 59353356
5-{2-[(3,5-Dimethoxyphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}pyridine-3-carboxylic acid
CID 59353359
Methyl 5-[2-(3-chloro-5-methylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 59353361
5-[2-(3-Fluoro-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353373
methyl 5-{2-[(3,5-dimethoxyphenyl)amino]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyrimidin-5-yl}-2-methoxypyridine-3-carboxylate
CID 59353374
5-[2-(3-Isocyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 59353388

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 158524763) is 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3cc(C)cc(C)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is HMQSUHWXMIBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3.C23H19F3N6O3/c1-13-7-14(2)9-16(8-13)30-23-29-12-18(15-10-17(22(34)36-4)21(35-3)28-11-15)20(31-23)33-6-5-19(32-33)24(25,26)27;1-12-6-13(2)8-15(7-12)29-22-28-11-17(14-9-16(21(33)34)20(35-3)27-10-14)19(30-22)32-5-4-18(31-32)23(24,25)26/h5-12H,1-4H3,(H,29,30,31);4-11H,1-3H3,(H,33,34)(H,28,29,30).
What are the key properties of 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 982.90 g/mol, XLogP of 9.71, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 158524763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).