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

C21H14F2N2O3S — CID 58191094

IUPAC2-(2-fluoro-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)c1
InChIInChI=1S/C21H14F2N2O3S/c1-11-4-5-13(15(23)7-11)20-19(21(27)28)12(10-29-20)8-18(26)16-9-17-14(22)3-2-6-25(17)24-16/h2-7,9-10H,8H2,1H3,(H,27,28)
InChIKeyMJBFBVQFERMEIH-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.77
Rot. Bonds5

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

2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191094) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191094
Molecular FormulaC21H14F2N2O3S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name2-(2-fluoro-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)c1
InChIInChI=1S/C21H14F2N2O3S/c1-11-4-5-13(15(23)7-11)20-19(21(27)28)12(10-29-20)8-18(26)16-9-17-14(22)3-2-6-25(17)24-16/h2-7,9-10H,8H2,1H3,(H,27,28)
InChIKeyMJBFBVQFERMEIH-UHFFFAOYSA-N
XLogP4.77
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(6-Methylsulfanyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151419
US20230348450, Example 60
CID 162757031
4-[1-(1-Benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73294866
2-(2,3-Difluoro-4-methylphenyl)-4-(4-fluoropyrazolo[1,5-a]pyridine-2-carboxamido)thiophene-3-carboxylic acid
CID 51033466
4-(2-Fluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380315
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380316
4-(2-Fluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380412
4-(2,3-Difluoro-4-methylphenyl)-2-[(7-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380413
Methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate
CID 58191103
2-(2,3-Difluoro-4-methylphenyl)-4-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58191252
2-(2,3-Difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191272
2-(4-Chlorophenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191684

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191094) is 2-(2-fluoro-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-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-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)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is MJBFBVQFERMEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c1-11-4-5-13(15(23)7-11)20-19(21(27)28)12(10-29-20)8-18(26)16-9-17-14(22)3-2-6-25(17)24-16/h2-7,9-10H,8H2,1H3,(H,27,28).
What are the key properties of 2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 412.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).