methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate

C24H20F3N5O3S — CID 67430861

About methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate

methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate (PubChem CID 67430861) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate
• PubChem CID: 67430861
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)nc1
• InChI: InChI=1S/C24H20F3N5O3S/c1-13-8-15(10-16(9-13)31-22-28-7-6-19(32-22)24(25,26)27)17-12-30-21(36-17)23(2,34)18-5-4-14(11-29-18)20(33)35-3/h4-12,34H,1-3H3,(H,28,31,32)
• InChIKey: QMPQIDOMCOGMJK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 110.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate (CID 67430861) is methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(C)(O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)nc1.

What is the InChIKey of methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate?

The InChIKey is QMPQIDOMCOGMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-13-8-15(10-16(9-13)31-22-28-7-6-19(32-22)24(25,26)27)17-12-30-21(36-17)23(2,34)18-5-4-14(11-29-18)20(33)35-3/h4-12,34H,1-3H3,(H,28,31,32).

What are the key properties of methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate?

methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate has a molecular weight of 515.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 67430861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).