2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

C22H11F5N2O3 — CID 122529833

IUPAC2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3ccccc23)c(F)c1F
InChIInChI=1S/C22H11F5N2O3/c23-16-12(8-9-13(17(16)24)21(31)32)18-15-7-3-4-10-29(15)20(28-18)19(30)11-5-1-2-6-14(11)22(25,26)27/h1-10H,(H,31,32)
InChIKeyINYJYMAFIREOFB-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.23
Rot. Bonds4

About 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 122529833) has the molecular formula C22H11F5N2O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID122529833
Molecular FormulaC22H11F5N2O3
Molecular Weight446.33 g/mol
Exact Mass446.07
IUPAC Name2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3ccccc23)c(F)c1F
InChIInChI=1S/C22H11F5N2O3/c23-16-12(8-9-13(17(16)24)21(31)32)18-15-7-3-4-10-29(15)20(28-18)19(30)11-5-1-2-6-14(11)22(25,26)27/h1-10H,(H,31,32)
InChIKeyINYJYMAFIREOFB-UHFFFAOYSA-N
XLogP5.23
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 122529833) is 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3ccccc23)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is INYJYMAFIREOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F5N2O3/c23-16-12(8-9-13(17(16)24)21(31)32)18-15-7-3-4-10-29(15)20(28-18)19(30)11-5-1-2-6-14(11)22(25,26)27/h1-10H,(H,31,32).
What are the key properties of 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 446.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 122529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).