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

C23H15BrClF3N4O3S — CID 67132717

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

2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 67132717) has the molecular formula C23H15BrClF3N4O3S and a molecular weight of 599.82 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 67132717
• Molecular Formula: C23H15BrClF3N4O3S
• Molecular Weight: 599.82 g/mol
• Exact Mass: 597.97
• IUPAC Name: 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl
• InChI: InChI=1S/C23H15BrClF3N4O3S/c24-11-7-5-10(6-8-11)13-9-15(23(26,27)28)32-19(29-13)17(25)18(31-32)20(33)30-21-16(22(34)35)12-3-1-2-4-14(12)36-21/h5-9H,1-4H2,(H,30,33)(H,34,35)
• InChIKey: IBYVHPJZVJHUIP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-3-chloro-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-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 67132717) is 2-[[5-(4-bromophenyl)-3-chloro-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-(4-bromophenyl)-3-chloro-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-(4-bromophenyl)-3-chloro-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)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl.

What is the InChIKey of 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is IBYVHPJZVJHUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClF3N4O3S/c24-11-7-5-10(6-8-11)13-9-15(23(26,27)28)32-19(29-13)17(25)18(31-32)20(33)30-21-16(22(34)35)12-3-1-2-4-14(12)36-21/h5-9H,1-4H2,(H,30,33)(H,34,35).

What are the key properties of 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[[5-(4-bromophenyl)-3-chloro-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 599.82 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-3-chloro-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 67132717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).