3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C26H16BrClF3N5O3S — CID 19274562

About 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19274562) has the molecular formula C26H16BrClF3N5O3S and a molecular weight of 650.86 g/mol. Its IUPAC name is 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19274562
• Molecular Formula: C26H16BrClF3N5O3S
• Molecular Weight: 650.86 g/mol
• Exact Mass: 648.98
• IUPAC Name: 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1
• InChI: InChI=1S/C26H16BrClF3N5O3S/c27-16-10-14(28)6-7-18(16)39-12-36-9-8-17(35-36)24(38)34-21-20-15(13-4-2-1-3-5-13)11-19(26(29,30)31)33-25(20)40-22(21)23(32)37/h1-11H,12H2,(H2,32,37)(H,34,38)
• InChIKey: GQSNLSAKROMONW-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19274562) is 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1.

What is the InChIKey of 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is GQSNLSAKROMONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrClF3N5O3S/c27-16-10-14(28)6-7-18(16)39-12-36-9-8-17(35-36)24(38)34-21-20-15(13-4-2-1-3-5-13)11-19(26(29,30)31)33-25(20)40-22(21)23(32)37/h1-11H,12H2,(H2,32,37)(H,34,38).

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

3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 650.86 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-phenyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19274562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).