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

C45H34Cl2F6N12O6 — CID 157263905

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

5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 157263905) has the molecular formula C45H34Cl2F6N12O6 and a molecular weight of 1023.74 g/mol. Its IUPAC name is 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
• PubChem CID: 157263905
• Molecular Formula: C45H34Cl2F6N12O6
• Molecular Weight: 1023.74 g/mol
• Exact Mass: 1022.20
• IUPAC Name: 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
• SMILES: COC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
• InChI: InChI=1S/C23H18ClF3N6O3.C22H16ClF3N6O3/c1-12-6-14(24)9-15(7-12)30-22-29-11-17(13-8-16(21(34)36-3)20(35-2)28-10-13)19(31-22)33-5-4-18(32-33)23(25,26)27;1-11-5-13(23)8-14(6-11)29-21-28-10-16(12-7-15(20(33)34)19(35-2)27-9-12)18(30-21)32-4-3-17(31-32)22(24,25)26/h4-11H,1-3H3,(H,29,30,31);3-10H,1-2H3,(H,33,34)(H,28,29,30)
• InChIKey: AXTVNAMWLGUVQW-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 219.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.74
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

The IUPAC name of 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 157263905) is 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

What is the SMILES notation for 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

The canonical SMILES for 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.COc1ncc(-c2cnc(Nc3cc(C)cc(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O.

What is the InChIKey of 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

The InChIKey is AXTVNAMWLGUVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3.C22H16ClF3N6O3/c1-12-6-14(24)9-15(7-12)30-22-29-11-17(13-8-16(21(34)36-3)20(35-2)28-10-13)19(31-22)33-5-4-18(32-33)23(25,26)27;1-11-5-13(23)8-14(6-11)29-21-28-10-16(12-7-15(20(33)34)19(35-2)27-9-12)18(30-21)32-4-3-17(31-32)22(24,25)26/h4-11H,1-3H3,(H,29,30,31);3-10H,1-2H3,(H,33,34)(H,28,29,30).

What are the key properties of 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?

5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 1023.74 g/mol, XLogP of 10.40, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylic acid;methyl 5-[2-(3-chloro-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 157263905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).