5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

C21H14F3N5O4S — CID 91062891

IUPAC5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1
InChIInChI=1S/C21H14F3N5O4S/c22-12-3-1-10(5-13(12)23)7-25-19(30)15-6-16(29-18(28-15)14(24)9-27-29)20(31)26-8-11-2-4-17(34-11)21(32)33/h1-6,9H,7-8H2,(H,25,30)(H,26,31)(H,32,33)
InChIKeyAFNIBPIUSLFERS-UHFFFAOYSA-N
MW489.44 g/mol
LogP2.77
Rot. Bonds7

About 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 91062891) has the molecular formula C21H14F3N5O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID91062891
Molecular FormulaC21H14F3N5O4S
Molecular Weight489.44 g/mol
Exact Mass489.07
IUPAC Name5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1
InChIInChI=1S/C21H14F3N5O4S/c22-12-3-1-10(5-13(12)23)7-25-19(30)15-6-16(29-18(28-15)14(24)9-27-29)20(31)26-8-11-2-4-17(34-11)21(32)33/h1-6,9H,7-8H2,(H,25,30)(H,26,31)(H,32,33)
InChIKeyAFNIBPIUSLFERS-UHFFFAOYSA-N
XLogP2.77
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 91062891) is 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2ncc(F)c2n1.
What is the InChIKey of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is AFNIBPIUSLFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4S/c22-12-3-1-10(5-13(12)23)7-25-19(30)15-6-16(29-18(28-15)14(24)9-27-29)20(31)26-8-11-2-4-17(34-11)21(32)33/h1-6,9H,7-8H2,(H,25,30)(H,26,31)(H,32,33).
What are the key properties of 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 489.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91062891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).