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

C20H12F3N3O3S — CID 59535996

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F3N3O3S/c1-9-4-5-10(17(23)16(9)22)11-8-30-19(15(11)20(28)29)24-18(27)13-7-14-12(21)3-2-6-26(14)25-13/h2-8H,1H3,(H,24,27)(H,28,29)
InChIKeyUFXOSVCUFPDUJB-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.74
Rot. Bonds4

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

4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 59535996) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID59535996
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F3N3O3S/c1-9-4-5-10(17(23)16(9)22)11-8-30-19(15(11)20(28)29)24-18(27)13-7-14-12(21)3-2-6-26(14)25-13/h2-8H,1H3,(H,24,27)(H,28,29)
InChIKeyUFXOSVCUFPDUJB-UHFFFAOYSA-N
XLogP4.74
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.74
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-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 59535996) is 4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[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-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is UFXOSVCUFPDUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c1-9-4-5-10(17(23)16(9)22)11-8-30-19(15(11)20(28)29)24-18(27)13-7-14-12(21)3-2-6-26(14)25-13/h2-8H,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 431.40 g/mol, XLogP of 4.74, 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-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59535996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).