4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

C20H12F3N3O3S — CID 53380316

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4ccc(F)cn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F3N3O3S/c1-9-2-5-12(17(23)16(9)22)13-8-30-19(15(13)20(28)29)24-18(27)14-6-11-4-3-10(21)7-26(11)25-14/h2-8H,1H3,(H,24,27)(H,28,29)
InChIKeyQRMJYAIWXZMLMH-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.74
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380316) 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-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380316
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cc4ccc(F)cn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F3N3O3S/c1-9-2-5-12(17(23)16(9)22)13-8-30-19(15(13)20(28)29)24-18(27)14-6-11-4-3-10(21)7-26(11)25-14/h2-8H,1H3,(H,24,27)(H,28,29)
InChIKeyQRMJYAIWXZMLMH-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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Related Compounds

US20230348450, Example 60
CID 162757031
4-[1-(1-Benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73294866
2-[6,6-Difluoro-3-(4-methyl-thiazol-2-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid
CID 118158775
1-(2-fluorophenyl)-5-hydroxy-7-(thiophen-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
CID 52996002
4-(2,5-Dimethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183642
4-(1-Ethylpyrazol-3-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 46183891
2-(2,3-Difluoro-4-methylphenyl)-4-(4-fluoropyrazolo[1,5-a]pyridine-2-carboxamido)thiophene-3-carboxylic acid
CID 51033466
4-(2,3-Difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 53379429
4-(2-Fluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379755
4-(2,3-Difluoro-4-methylphenyl)-2-(quinoxaline-2-carbonylamino)thiophene-3-carboxylic acid
CID 53379758
4-(2,3-Difluoro-4-methylphenyl)-2-[(4-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380312
4-(2-Fluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380315

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380316) is 4-(2,3-difluoro-4-methylphenyl)-2-[(6-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-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cc4ccc(F)cn4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is QRMJYAIWXZMLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c1-9-2-5-12(17(23)16(9)22)13-8-30-19(15(13)20(28)29)24-18(27)14-6-11-4-3-10(21)7-26(11)25-14/h2-8H,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(6-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-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).