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

C19H15ClF3N3O2S — CID 156849327

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncccc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N3O2S/c1-9(2)15-14(10-5-6-13(20)12(8-10)19(21,22)23)25-18(29-15)26-16-11(17(27)28)4-3-7-24-16/h3-9H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGOHZTUGOLHRHII-UHFFFAOYSA-N
MW441.86 g/mol
LogP6.44
Rot. Bonds5

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

2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 156849327) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID156849327
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncccc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N3O2S/c1-9(2)15-14(10-5-6-13(20)12(8-10)19(21,22)23)25-18(29-15)26-16-11(17(27)28)4-3-7-24-16/h3-9H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGOHZTUGOLHRHII-UHFFFAOYSA-N
XLogP6.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid (CID 156849327) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncccc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is GOHZTUGOLHRHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-9(2)15-14(10-5-6-13(20)12(8-10)19(21,22)23)25-18(29-15)26-16-11(17(27)28)4-3-7-24-16/h3-9H,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid?
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 441.86 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 156849327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).