2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane

C23H26ClF4N3O2S — CID 167489758

IUPAC2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane
SMILESCC.CC.CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)cc1F
InChIInChI=1S/C19H14ClF4N3O2S.2C2H6/c1-8(2)14-15(11-4-3-10(20)6-13(11)21)30-18(26-14)27-16-12(17(28)29)5-9(7-25-16)19(22,23)24;2*1-2/h3-8H,1-2H3,(H,28,29)(H,25,26,27);2*1-2H3
InChIKeyGBPIKMGIPWAFDQ-UHFFFAOYSA-N
MW519.99 g/mol
LogP8.63
Rot. Bonds5

About 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane

2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane (PubChem CID 167489758) has the molecular formula C23H26ClF4N3O2S and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane
PubChem CID167489758
Molecular FormulaC23H26ClF4N3O2S
Molecular Weight519.99 g/mol
Exact Mass519.14
IUPAC Name2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane
SMILESCC.CC.CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)cc1F
InChIInChI=1S/C19H14ClF4N3O2S.2C2H6/c1-8(2)14-15(11-4-3-10(20)6-13(11)21)30-18(26-14)27-16-12(17(28)29)5-9(7-25-16)19(22,23)24;2*1-2/h3-8H,1-2H3,(H,28,29)(H,25,26,27);2*1-2H3
InChIKeyGBPIKMGIPWAFDQ-UHFFFAOYSA-N
XLogP8.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15949822
1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 15949911
1-(3-Chloro-5-(5-fluoro-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 16659674
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911716
(4R)-1-(3-chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 44565187
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911717
1-(3-Chloro-5-(5-fluoro-4-(4-fluoro-3-isobutylphenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911718
1-(3-Chloro-5-(5-fluoro-4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49797998
1-(3-Chloro-5-(5-chloro-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798018
1-(3-Chloro-5-(5-ethyl-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798019
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-propylthiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798020
1-(3-Chloro-5-(4-(3-chloro-4-fluorophenyl)-5-fluorothiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798047

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane (CID 167489758) is 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane is CC.CC.CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane?
The InChIKey is GBPIKMGIPWAFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2S.2C2H6/c1-8(2)14-15(11-4-3-10(20)6-13(11)21)30-18(26-14)27-16-12(17(28)29)5-9(7-25-16)19(22,23)24;2*1-2/h3-8H,1-2H3,(H,28,29)(H,25,26,27);2*1-2H3.
What are the key properties of 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane?
2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane has a molecular weight of 519.99 g/mol, XLogP of 8.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 167489758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).