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

C23H16F3N3O2S2 — CID 156849197

IUPAC2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3cccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H16F3N3O2S2/c24-23(25,26)15-10-16(21(30)31)20(27-11-15)29-22-28-18(19(33-22)14-7-8-14)13-5-3-12(4-6-13)17-2-1-9-32-17/h1-6,9-11,14H,7-8H2,(H,30,31)(H,27,28,29)
InChIKeyYNFDCPPSTXALCX-UHFFFAOYSA-N
MW487.53 g/mol
LogP7.27
Rot. Bonds6

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

2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849197) has the molecular formula C23H16F3N3O2S2 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849197
Molecular FormulaC23H16F3N3O2S2
Molecular Weight487.53 g/mol
Exact Mass487.06
IUPAC Name2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3cccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C23H16F3N3O2S2/c24-23(25,26)15-10-16(21(30)31)20(27-11-15)29-22-28-18(19(33-22)14-7-8-14)13-5-3-12(4-6-13)17-2-1-9-32-17/h1-6,9-11,14H,7-8H2,(H,30,31)(H,27,28,29)
InChIKeyYNFDCPPSTXALCX-UHFFFAOYSA-N
XLogP7.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849197) is 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3cccs3)cc2)c(C2CC2)s1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is YNFDCPPSTXALCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S2/c24-23(25,26)15-10-16(21(30)31)20(27-11-15)29-22-28-18(19(33-22)14-7-8-14)13-5-3-12(4-6-13)17-2-1-9-32-17/h1-6,9-11,14H,7-8H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 487.53 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).