methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate

C22H20F3N5O4S — CID 67430757

About methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 67430757) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 67430757
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CC(O)CN1C(=O)c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1
• InChI: InChI=1S/C22H20F3N5O4S/c1-11-5-12(7-13(6-11)28-21-26-4-3-17(29-21)22(23,24)25)16-9-27-18(35-16)19(32)30-10-14(31)8-15(30)20(33)34-2/h3-7,9,14-15,31H,8,10H2,1-2H3,(H,26,28,29)/t14?,15-/m0/s1
• InChIKey: ZLGNNFMUYZPYTJ-LOACHALJSA-N
• XLogP: 3.42
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate (CID 67430757) is methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(O)CN1C(=O)c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1.

What is the InChIKey of methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is ZLGNNFMUYZPYTJ-LOACHALJSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-11-5-12(7-13(6-11)28-21-26-4-3-17(29-21)22(23,24)25)16-9-27-18(35-16)19(32)30-10-14(31)8-15(30)20(33)34-2/h3-7,9,14-15,31H,8,10H2,1-2H3,(H,26,28,29)/t14?,15-/m0/s1.

What are the key properties of methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate?

methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 507.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67430757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).