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

C17H14F3N3O2S2 — CID 156849726

IUPAC2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccsc1
InChIInChI=1S/C17H14F3N3O2S2/c1-8(2)13-12(9-3-4-26-7-9)22-16(27-13)23-14-11(15(24)25)5-10(6-21-14)17(18,19)20/h3-8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyKMMJXBBRERPUFL-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.85
Rot. Bonds5

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

2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849726) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849726
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccsc1
InChIInChI=1S/C17H14F3N3O2S2/c1-8(2)13-12(9-3-4-26-7-9)22-16(27-13)23-14-11(15(24)25)5-10(6-21-14)17(18,19)20/h3-8H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyKMMJXBBRERPUFL-UHFFFAOYSA-N
XLogP5.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849726) is 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccsc1.
What is the InChIKey of 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is KMMJXBBRERPUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-8(2)13-12(9-3-4-26-7-9)22-16(27-13)23-14-11(15(24)25)5-10(6-21-14)17(18,19)20/h3-8H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-4-thiophen-3-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).