4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

C21H15F2N3O4S — CID 53380312

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccn2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)cc12
InChIInChI=1S/C21H15F2N3O4S/c1-10-5-6-11(18(23)17(10)22)12-9-31-20(16(12)21(28)29)24-19(27)13-8-14-15(30-2)4-3-7-26(14)25-13/h3-9H,1-2H3,(H,24,27)(H,28,29)
InChIKeyPIGPYBDSKJIOGH-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.61
Rot. Bonds5

About 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380312) has the molecular formula C21H15F2N3O4S and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380312
Molecular FormulaC21H15F2N3O4S
Molecular Weight443.43 g/mol
Exact Mass443.08
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccn2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)cc12
InChIInChI=1S/C21H15F2N3O4S/c1-10-5-6-11(18(23)17(10)22)12-9-31-20(16(12)21(28)29)24-19(27)13-8-14-15(30-2)4-3-7-26(14)25-13/h3-9H,1-2H3,(H,24,27)(H,28,29)
InChIKeyPIGPYBDSKJIOGH-UHFFFAOYSA-N
XLogP4.61
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380312) is 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1cccn2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)cc12.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is PIGPYBDSKJIOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4S/c1-10-5-6-11(18(23)17(10)22)12-9-31-20(16(12)21(28)29)24-19(27)13-8-14-15(30-2)4-3-7-26(14)25-13/h3-9H,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).