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

C14H13FN4O3S — CID 119258123

IUPAC3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H13FN4O3S/c1-8-9(23-11(18-8)10-16-4-2-5-17-10)12(20)19-6-3-14(15,7-19)13(21)22/h2,4-5H,3,6-7H2,1H3,(H,21,22)
InChIKeyOUTJKWNOEZVEQW-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.55
Rot. Bonds3

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

3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258123) has the molecular formula C14H13FN4O3S and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258123
Molecular FormulaC14H13FN4O3S
Molecular Weight336.35 g/mol
Exact Mass336.07
IUPAC Name3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H13FN4O3S/c1-8-9(23-11(18-8)10-16-4-2-5-17-10)12(20)19-6-3-14(15,7-19)13(21)22/h2,4-5H,3,6-7H2,1H3,(H,21,22)
InChIKeyOUTJKWNOEZVEQW-UHFFFAOYSA-N
XLogP1.55
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-2-(2-pyrimidinyl)-5-thiazolecarboxylic acid
CID 43622194
2-Pyrimidin-2-yl-4-trifluoromethyl-thiazole-5-carboxylic acid
CID 59580006
(4-Methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-thiomorpholin-4-ylmethanone
CID 47339145
2-ethyl-4-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 50974374
4-methyl-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 47324131
4-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55920951
(4-Methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 56168533
4-methyl-2-pyrimidin-2-yl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide
CID 56214939
[4-Methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110676674
3-Fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258799
N-(3-amino-2,2-difluoropropyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 120410393
N-(3-amino-2,2-difluoropropyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 120410394

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258123) is 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(-c2ncccn2)sc1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OUTJKWNOEZVEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O3S/c1-8-9(23-11(18-8)10-16-4-2-5-17-10)12(20)19-6-3-14(15,7-19)13(21)22/h2,4-5H,3,6-7H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).