3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid

C21H13ClF3N3O3S — CID 68746565

IUPAC3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(F)(F)F)c3nc(C(=O)NCc4cccs4)c(Cl)n3c2)c1
InChIInChI=1S/C21H13ClF3N3O3S/c22-17-16(19(29)26-9-14-5-2-6-32-14)27-18-15(21(23,24)25)8-13(10-28(17)18)11-3-1-4-12(7-11)20(30)31/h1-8,10H,9H2,(H,26,29)(H,30,31)
InChIKeyYEPAAAJBDYETJT-UHFFFAOYSA-N
MW479.87 g/mol
LogP5.36
Rot. Bonds5

About 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid

3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid (PubChem CID 68746565) has the molecular formula C21H13ClF3N3O3S and a molecular weight of 479.87 g/mol. Its IUPAC name is 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid
PubChem CID68746565
Molecular FormulaC21H13ClF3N3O3S
Molecular Weight479.87 g/mol
Exact Mass479.03
IUPAC Name3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(F)(F)F)c3nc(C(=O)NCc4cccs4)c(Cl)n3c2)c1
InChIInChI=1S/C21H13ClF3N3O3S/c22-17-16(19(29)26-9-14-5-2-6-32-14)27-18-15(21(23,24)25)8-13(10-28(17)18)11-3-1-4-12(7-11)20(30)31/h1-8,10H,9H2,(H,26,29)(H,30,31)
InChIKeyYEPAAAJBDYETJT-UHFFFAOYSA-N
XLogP5.36
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.87
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The IUPAC name of 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid (CID 68746565) is 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The canonical SMILES for 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc(C(F)(F)F)c3nc(C(=O)NCc4cccs4)c(Cl)n3c2)c1.
What is the InChIKey of 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
The InChIKey is YEPAAAJBDYETJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O3S/c22-17-16(19(29)26-9-14-5-2-6-32-14)27-18-15(21(23,24)25)8-13(10-28(17)18)11-3-1-4-12(7-11)20(30)31/h1-8,10H,9H2,(H,26,29)(H,30,31).
What are the key properties of 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid?
3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid has a molecular weight of 479.87 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(thiophen-2-ylmethylcarbamoyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 68746565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).