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

C20H12F3N3O3S — CID 51033466

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F3N3O3S/c1-9-4-5-10(17(23)16(9)22)18-15(20(28)29)13(8-30-18)24-19(27)12-7-14-11(21)3-2-6-26(14)25-12/h2-8H,1H3,(H,24,27)(H,28,29)
InChIKeyCSEJURFTPVRSHO-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.74
Rot. Bonds4

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

2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 51033466) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID51033466
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F3N3O3S/c1-9-4-5-10(17(23)16(9)22)18-15(20(28)29)13(8-30-18)24-19(27)12-7-14-11(21)3-2-6-26(14)25-12/h2-8H,1H3,(H,24,27)(H,28,29)
InChIKeyCSEJURFTPVRSHO-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 51033466) is 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is CSEJURFTPVRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c1-9-4-5-10(17(23)16(9)22)18-15(20(28)29)13(8-30-18)24-19(27)12-7-14-11(21)3-2-6-26(14)25-12/h2-8H,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[(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 2-(2,3-difluoro-4-methylphenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 51033466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).