8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid

C17H11F2N5O4S — CID 118180362

IUPAC8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCc1ccc(-c2cnc3c(-n4nnc(C(=O)O)c4C(F)F)cc(C(=O)O)cn23)s1
InChIInChI=1S/C17H11F2N5O4S/c1-7-2-3-11(29-7)10-5-20-15-9(4-8(16(25)26)6-23(10)15)24-13(14(18)19)12(17(27)28)21-22-24/h2-6,14H,1H3,(H,25,26)(H,27,28)
InChIKeyQYYXXROHTXMSLY-UHFFFAOYSA-N
MW419.37 g/mol
LogP3.29
Rot. Bonds5

About 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid

8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 118180362) has the molecular formula C17H11F2N5O4S and a molecular weight of 419.37 g/mol. Its IUPAC name is 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID118180362
Molecular FormulaC17H11F2N5O4S
Molecular Weight419.37 g/mol
Exact Mass419.05
IUPAC Name8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCc1ccc(-c2cnc3c(-n4nnc(C(=O)O)c4C(F)F)cc(C(=O)O)cn23)s1
InChIInChI=1S/C17H11F2N5O4S/c1-7-2-3-11(29-7)10-5-20-15-9(4-8(16(25)26)6-23(10)15)24-13(14(18)19)12(17(27)28)21-22-24/h2-6,14H,1H3,(H,25,26)(H,27,28)
InChIKeyQYYXXROHTXMSLY-UHFFFAOYSA-N
XLogP3.29
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid (CID 118180362) is 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid is Cc1ccc(-c2cnc3c(-n4nnc(C(=O)O)c4C(F)F)cc(C(=O)O)cn23)s1.
What is the InChIKey of 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is QYYXXROHTXMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O4S/c1-7-2-3-11(29-7)10-5-20-15-9(4-8(16(25)26)6-23(10)15)24-13(14(18)19)12(17(27)28)21-22-24/h2-6,14H,1H3,(H,25,26)(H,27,28).
What are the key properties of 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid?
8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 419.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-carboxy-5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 118180362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).