3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H11BrF4N6O2S — CID 19462279

About 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19462279) has the molecular formula C22H11BrF4N6O2S and a molecular weight of 579.33 g/mol. Its IUPAC name is 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19462279
• Molecular Formula: C22H11BrF4N6O2S
• Molecular Weight: 579.33 g/mol
• Exact Mass: 577.98
• IUPAC Name: 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2c1NC(=O)c1nn2cccnc2c1Br
• InChI: InChI=1S/C22H11BrF4N6O2S/c23-14-16(32-33-7-1-6-29-19(14)33)20(35)31-15-13-11(9-2-4-10(24)5-3-9)8-12(22(25,26)27)30-21(13)36-17(15)18(28)34/h1-8H,(H2,28,34)(H,31,35)
• InChIKey: BRKMVTHXIMRBRN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.33
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19462279) is 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2c1NC(=O)c1nn2cccnc2c1Br.

What is the InChIKey of 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BRKMVTHXIMRBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrF4N6O2S/c23-14-16(32-33-7-1-6-29-19(14)33)20(35)31-15-13-11(9-2-4-10(24)5-3-9)8-12(22(25,26)27)30-21(13)36-17(15)18(28)34/h1-8H,(H2,28,34)(H,31,35).

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

3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 579.33 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19462279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).