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

C25H22F3N3O5S — CID 156848999

IUPAC2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)CCC(=O)CCc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1
InChIInChI=1S/C25H22F3N3O5S/c26-25(27,28)16-11-18(23(35)36)22(29-12-16)31-24-30-20(21(37-24)15-6-7-15)14-4-1-13(2-5-14)3-8-17(32)9-10-19(33)34/h1-2,4-5,11-12,15H,3,6-10H2,(H,33,34)(H,35,36)(H,29,30,31)
InChIKeyGUAKOZGSSFXOSL-UHFFFAOYSA-N
MW533.53 g/mol
LogP5.91
Rot. Bonds11

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

2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156848999) has the molecular formula C25H22F3N3O5S and a molecular weight of 533.53 g/mol. Its IUPAC name is 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156848999
Molecular FormulaC25H22F3N3O5S
Molecular Weight533.53 g/mol
Exact Mass533.12
IUPAC Name2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)CCC(=O)CCc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1
InChIInChI=1S/C25H22F3N3O5S/c26-25(27,28)16-11-18(23(35)36)22(29-12-16)31-24-30-20(21(37-24)15-6-7-15)14-4-1-13(2-5-14)3-8-17(32)9-10-19(33)34/h1-2,4-5,11-12,15H,3,6-10H2,(H,33,34)(H,35,36)(H,29,30,31)
InChIKeyGUAKOZGSSFXOSL-UHFFFAOYSA-N
XLogP5.91
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156848999) is 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)CCC(=O)CCc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2C2CC2)cc1.
What is the InChIKey of 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GUAKOZGSSFXOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O5S/c26-25(27,28)16-11-18(23(35)36)22(29-12-16)31-24-30-20(21(37-24)15-6-7-15)14-4-1-13(2-5-14)3-8-17(32)9-10-19(33)34/h1-2,4-5,11-12,15H,3,6-10H2,(H,33,34)(H,35,36)(H,29,30,31).
What are the key properties of 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 533.53 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(5-carboxy-3-oxopentyl)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156848999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).