4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid

C20H13F2N3O3S — CID 59535960

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4ccccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H13F2N3O3S/c1-10-5-6-12(17(22)16(10)21)13-9-29-19(15(13)20(27)28)23-18(26)14-8-11-4-2-3-7-25(11)24-14/h2-9H,1H3,(H,23,26)(H,27,28)
InChIKeyMXUXIOGWKABWEG-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.60
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 59535960) has the molecular formula C20H13F2N3O3S and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID59535960
Molecular FormulaC20H13F2N3O3S
Molecular Weight413.41 g/mol
Exact Mass413.06
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4ccccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H13F2N3O3S/c1-10-5-6-12(17(22)16(10)21)13-9-29-19(15(13)20(27)28)23-18(26)14-8-11-4-2-3-7-25(11)24-14/h2-9H,1H3,(H,23,26)(H,27,28)
InChIKeyMXUXIOGWKABWEG-UHFFFAOYSA-N
XLogP4.60
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid (CID 59535960) is 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4ccccn4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is MXUXIOGWKABWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O3S/c1-10-5-6-12(17(22)16(10)21)13-9-29-19(15(13)20(27)28)23-18(26)14-8-11-4-2-3-7-25(11)24-14/h2-9H,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 413.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 59535960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).