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

C22H15F3N4O2S2 — CID 156849201

IUPAC2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3nccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C22H15F3N4O2S2/c23-22(24,25)14-9-15(20(30)31)18(27-10-14)29-21-28-16(17(33-21)12-3-4-12)11-1-5-13(6-2-11)19-26-7-8-32-19/h1-2,5-10,12H,3-4H2,(H,30,31)(H,27,28,29)
InChIKeyRHJZCPDEIQCDOB-UHFFFAOYSA-N
MW488.52 g/mol
LogP6.67
Rot. Bonds6

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

2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849201) has the molecular formula C22H15F3N4O2S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849201
Molecular FormulaC22H15F3N4O2S2
Molecular Weight488.52 g/mol
Exact Mass488.06
IUPAC Name2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3nccs3)cc2)c(C2CC2)s1
InChIInChI=1S/C22H15F3N4O2S2/c23-22(24,25)14-9-15(20(30)31)18(27-10-14)29-21-28-16(17(33-21)12-3-4-12)11-1-5-13(6-2-11)19-26-7-8-32-19/h1-2,5-10,12H,3-4H2,(H,30,31)(H,27,28,29)
InChIKeyRHJZCPDEIQCDOB-UHFFFAOYSA-N
XLogP6.67
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849201) is 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3nccs3)cc2)c(C2CC2)s1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is RHJZCPDEIQCDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S2/c23-22(24,25)14-9-15(20(30)31)18(27-10-14)29-21-28-16(17(33-21)12-3-4-12)11-1-5-13(6-2-11)19-26-7-8-32-19/h1-2,5-10,12H,3-4H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).