3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C29H21F4N3O4S — CID 19452789

About 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19452789) has the molecular formula C29H21F4N3O4S and a molecular weight of 583.56 g/mol. Its IUPAC name is 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19452789
• Molecular Formula: C29H21F4N3O4S
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.12
• IUPAC Name: 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(C)c(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)o2)c1
• InChI: InChI=1S/C29H21F4N3O4S/c1-14-3-4-15(2)21(11-14)39-13-18-9-10-20(40-18)27(38)36-24-23-19(16-5-7-17(30)8-6-16)12-22(29(31,32)33)35-28(23)41-25(24)26(34)37/h3-12H,13H2,1-2H3,(H2,34,37)(H,36,38)
• InChIKey: WQOVOQQYTYTPRH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19452789) is 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(C)c(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)o2)c1.

What is the InChIKey of 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is WQOVOQQYTYTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N3O4S/c1-14-3-4-15(2)21(11-14)39-13-18-9-10-20(40-18)27(38)36-24-23-19(16-5-7-17(30)8-6-16)12-22(29(31,32)33)35-28(23)41-25(24)26(34)37/h3-12H,13H2,1-2H3,(H2,34,37)(H,36,38).

What are the key properties of 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 583.56 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19452789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).