2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C26H23F3N4O2S — CID 167489877

IUPAC2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)CCc1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C26H23F3N4O2S/c1-15(2)6-11-21-22(17-9-7-16(8-10-17)20-5-3-4-12-30-20)36-25(32-21)33-23-19(24(34)35)13-18(14-31-23)26(27,28)29/h3-5,7-10,12-15H,6,11H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyFXWLRHNWEXKQOQ-UHFFFAOYSA-N
MW512.56 g/mol
LogP7.32
Rot. Bonds8

About 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167489877) has the molecular formula C26H23F3N4O2S and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID167489877
Molecular FormulaC26H23F3N4O2S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)CCc1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C26H23F3N4O2S/c1-15(2)6-11-21-22(17-9-7-16(8-10-17)20-5-3-4-12-30-20)36-25(32-21)33-23-19(24(34)35)13-18(14-31-23)26(27,28)29/h3-5,7-10,12-15H,6,11H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyFXWLRHNWEXKQOQ-UHFFFAOYSA-N
XLogP7.32
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167489877) is 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)CCc1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is FXWLRHNWEXKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2S/c1-15(2)6-11-21-22(17-9-7-16(8-10-17)20-5-3-4-12-30-20)36-25(32-21)33-23-19(24(34)35)13-18(14-31-23)26(27,28)29/h3-5,7-10,12-15H,6,11H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 512.56 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbutyl)-5-(4-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167489877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).