(3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H13F3N4O3S — CID 120950601

About (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950601) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 120950601
• Molecular Formula: C15H13F3N4O3S
• Molecular Weight: 386.36 g/mol
• Exact Mass: 386.07
• IUPAC Name: (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
• InChI: InChI=1S/C15H13F3N4O3S/c1-7-10(26-12(21-7)11-19-3-2-4-20-11)13(23)22-5-8(14(24)25)9(6-22)15(16,17)18/h2-4,8-9H,5-6H2,1H3,(H,24,25)/t8-,9-/m1/s1
• InChIKey: IZZTZVOFCZGXFR-RKDXNWHRSA-N
• XLogP: 2.24
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.36
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950601) is (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.

What is the InChIKey of (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is IZZTZVOFCZGXFR-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c1-7-10(26-12(21-7)11-19-3-2-4-20-11)13(23)22-5-8(14(24)25)9(6-22)15(16,17)18/h2-4,8-9H,5-6H2,1H3,(H,24,25)/t8-,9-/m1/s1.

What are the key properties of (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).