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

C23H19F3N4O5S — CID 156849878

IUPAC2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1
InChIInChI=1S/C23H19F3N4O5S/c24-23(25,26)13-9-15(21(34)35)20(27-10-13)30-22-29-18(19(36-22)12-1-2-12)11-3-5-14(6-4-11)28-16(31)7-8-17(32)33/h3-6,9-10,12H,1-2,7-8H2,(H,28,31)(H,32,33)(H,34,35)(H,27,29,30)
InChIKeyBSDIHPVPIOPXFB-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.35
Rot. Bonds9

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

2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849878) has the molecular formula C23H19F3N4O5S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849878
Molecular FormulaC23H19F3N4O5S
Molecular Weight520.49 g/mol
Exact Mass520.10
IUPAC Name2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1
InChIInChI=1S/C23H19F3N4O5S/c24-23(25,26)13-9-15(21(34)35)20(27-10-13)30-22-29-18(19(36-22)12-1-2-12)11-3-5-14(6-4-11)28-16(31)7-8-17(32)33/h3-6,9-10,12H,1-2,7-8H2,(H,28,31)(H,32,33)(H,34,35)(H,27,29,30)
InChIKeyBSDIHPVPIOPXFB-UHFFFAOYSA-N
XLogP5.35
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-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-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849878) is 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)CCC(=O)Nc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1.
What is the InChIKey of 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is BSDIHPVPIOPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5S/c24-23(25,26)13-9-15(21(34)35)20(27-10-13)30-22-29-18(19(36-22)12-1-2-12)11-3-5-14(6-4-11)28-16(31)7-8-17(32)33/h3-6,9-10,12H,1-2,7-8H2,(H,28,31)(H,32,33)(H,34,35)(H,27,29,30).
What are the key properties of 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 520.49 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).