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

C13H11FN4O3S — CID 119258799

IUPAC3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cnc(-c2ncccn2)s1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H11FN4O3S/c14-13(12(20)21)2-5-18(7-13)11(19)8-6-17-10(22-8)9-15-3-1-4-16-9/h1,3-4,6H,2,5,7H2,(H,20,21)
InChIKeyYZMUDNUEEZTAJU-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.24
Rot. Bonds3

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

3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258799) has the molecular formula C13H11FN4O3S and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258799
Molecular FormulaC13H11FN4O3S
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Name3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cnc(-c2ncccn2)s1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H11FN4O3S/c14-13(12(20)21)2-5-18(7-13)11(19)8-6-17-10(22-8)9-15-3-1-4-16-9/h1,3-4,6H,2,5,7H2,(H,20,21)
InChIKeyYZMUDNUEEZTAJU-UHFFFAOYSA-N
XLogP1.24
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Pyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 43622195
3-Fluoro-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258123
(3S,4S)-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950574
(3S,4S)-1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950601
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-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 50958296
5-Oxo-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 50983600
3-Cyclopropyl-3-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 71915559
2-(4-{[2-(Pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}piperazin-1-yl)pyrimidine
CID 74237939
(3R)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 95124579
(3S)-5-oxo-1-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 95124580

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258799) is 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C(c1cnc(-c2ncccn2)s1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YZMUDNUEEZTAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3S/c14-13(12(20)21)2-5-18(7-13)11(19)8-6-17-10(22-8)9-15-3-1-4-16-9/h1,3-4,6H,2,5,7H2,(H,20,21).
What are the key properties of 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).