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

C14H11F3N4O3S — CID 120950574

IUPAC(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F3N4O3S/c15-14(16,17)8-6-21(5-7(8)13(23)24)12(22)9-4-20-11(25-9)10-18-2-1-3-19-10/h1-4,7-8H,5-6H2,(H,23,24)/t7-,8-/m1/s1
InChIKeyKEBDHKOQVFUJPL-HTQZYQBOSA-N
MW372.33 g/mol
LogP1.94
Rot. Bonds3

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

(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950574) has the molecular formula C14H11F3N4O3S and a molecular weight of 372.33 g/mol. Its IUPAC name is (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950574
Molecular FormulaC14H11F3N4O3S
Molecular Weight372.33 g/mol
Exact Mass372.05
IUPAC Name(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F3N4O3S/c15-14(16,17)8-6-21(5-7(8)13(23)24)12(22)9-4-20-11(25-9)10-18-2-1-3-19-10/h1-4,7-8H,5-6H2,(H,23,24)/t7-,8-/m1/s1
InChIKeyKEBDHKOQVFUJPL-HTQZYQBOSA-N
XLogP1.94
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-Fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258123
3-Fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258799
(3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950601
Ethyl 2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
CID 170755402
2-Pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170755727
(5S)-2-pyrimidin-2-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756185
5-Oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 50983600
(3R)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95147598
(3S)-5-oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95147599
4-[(2-Pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119170775
4-[Methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119172987
(3S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 119173881

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950574) is (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cnc(-c3ncccn3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KEBDHKOQVFUJPL-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H11F3N4O3S/c15-14(16,17)8-6-21(5-7(8)13(23)24)12(22)9-4-20-11(25-9)10-18-2-1-3-19-10/h1-4,7-8H,5-6H2,(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).