3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H13BrF6N6O2S — CID 19464171

About 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19464171) has the molecular formula C24H13BrF6N6O2S and a molecular weight of 643.37 g/mol. Its IUPAC name is 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19464171
• Molecular Formula: C24H13BrF6N6O2S
• Molecular Weight: 643.37 g/mol
• Exact Mass: 641.99
• IUPAC Name: 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)c(Br)c2n1
• InChI: InChI=1S/C24H13BrF6N6O2S/c1-9-7-13(24(29,30)31)37-20(33-9)15(25)17(36-37)21(39)35-16-14-11(10-5-3-2-4-6-10)8-12(23(26,27)28)34-22(14)40-18(16)19(32)38/h2-8H,1H3,(H2,32,38)(H,35,39)
• InChIKey: MVLNVFPMODWUDR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.37
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19464171) is 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccccc5)c34)c(Br)c2n1.

What is the InChIKey of 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is MVLNVFPMODWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrF6N6O2S/c1-9-7-13(24(29,30)31)37-20(33-9)15(25)17(36-37)21(39)35-16-14-11(10-5-3-2-4-6-10)8-12(23(26,27)28)34-22(14)40-18(16)19(32)38/h2-8H,1H3,(H2,32,38)(H,35,39).

What are the key properties of 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 643.37 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19464171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).