4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid

C20H13ClF2N4O3S — CID 58295520

IUPAC4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCC(F)(F)c1ccnc2cc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nn12
InChIInChI=1S/C20H13ClF2N4O3S/c1-20(22,23)14-6-7-24-15-8-13(26-27(14)15)17(28)25-18-16(19(29)30)12(9-31-18)10-2-4-11(21)5-3-10/h2-9H,1H3,(H,25,28)(H,29,30)
InChIKeyXVIBNVNABDWTFJ-UHFFFAOYSA-N
MW462.87 g/mol
LogP5.17
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 58295520) has the molecular formula C20H13ClF2N4O3S and a molecular weight of 462.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID58295520
Molecular FormulaC20H13ClF2N4O3S
Molecular Weight462.87 g/mol
Exact Mass462.04
IUPAC Name4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCC(F)(F)c1ccnc2cc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nn12
InChIInChI=1S/C20H13ClF2N4O3S/c1-20(22,23)14-6-7-24-15-8-13(26-27(14)15)17(28)25-18-16(19(29)30)12(9-31-18)10-2-4-11(21)5-3-10/h2-9H,1H3,(H,25,28)(H,29,30)
InChIKeyXVIBNVNABDWTFJ-UHFFFAOYSA-N
XLogP5.17
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.17
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-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 58295520) is 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid is CC(F)(F)c1ccnc2cc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)nn12.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is XVIBNVNABDWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3S/c1-20(22,23)14-6-7-24-15-8-13(26-27(14)15)17(28)25-18-16(19(29)30)12(9-31-18)10-2-4-11(21)5-3-10/h2-9H,1H3,(H,25,28)(H,29,30).
What are the key properties of 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 462.87 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).