2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C21H15F3N4O4S — CID 67133364

IUPAC2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15F3N4O4S/c22-21(23,24)15-8-11(13-5-3-7-32-13)25-16-9-12(27-28(15)16)18(29)26-19-17(20(30)31)10-4-1-2-6-14(10)33-19/h3,5,7-9H,1-2,4,6H2,(H,26,29)(H,30,31)
InChIKeyWUDZDUQLHQCIMD-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.90
Rot. Bonds4

About 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 67133364) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID67133364
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15F3N4O4S/c22-21(23,24)15-8-11(13-5-3-7-32-13)25-16-9-12(27-28(15)16)18(29)26-19-17(20(30)31)10-4-1-2-6-14(10)33-19/h3,5,7-9H,1-2,4,6H2,(H,26,29)(H,30,31)
InChIKeyWUDZDUQLHQCIMD-UHFFFAOYSA-N
XLogP4.90
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 67133364) is 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is WUDZDUQLHQCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c22-21(23,24)15-8-11(13-5-3-7-32-13)25-16-9-12(27-28(15)16)18(29)26-19-17(20(30)31)10-4-1-2-6-14(10)33-19/h3,5,7-9H,1-2,4,6H2,(H,26,29)(H,30,31).
What are the key properties of 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 476.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 67133364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).