2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C21H13F3N2O3S — CID 58191272

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(CC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F3N2O3S/c1-10-4-5-12(19(24)18(10)23)20-17(21(28)29)11(9-30-20)7-16(27)14-8-15-13(22)3-2-6-26(15)25-14/h2-6,8-9H,7H2,1H3,(H,28,29)
InChIKeyLNHGMLCFZNFRJX-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.91
Rot. Bonds5

About 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191272) has the molecular formula C21H13F3N2O3S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191272
Molecular FormulaC21H13F3N2O3S
Molecular Weight430.41 g/mol
Exact Mass430.06
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(CC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F3N2O3S/c1-10-4-5-12(19(24)18(10)23)20-17(21(28)29)11(9-30-20)7-16(27)14-8-15-13(22)3-2-6-26(15)25-14/h2-6,8-9H,7H2,1H3,(H,28,29)
InChIKeyLNHGMLCFZNFRJX-UHFFFAOYSA-N
XLogP4.91
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191272) is 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1ccc(-c2scc(CC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is LNHGMLCFZNFRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3S/c1-10-4-5-12(19(24)18(10)23)20-17(21(28)29)11(9-30-20)7-16(27)14-8-15-13(22)3-2-6-26(15)25-14/h2-6,8-9H,7H2,1H3,(H,28,29).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).