4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide

C28H23F4N5O3S — CID 46232607

About 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide

4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide (PubChem CID 46232607) has the molecular formula C28H23F4N5O3S and a molecular weight of 585.58 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide
• PubChem CID: 46232607
• Molecular Formula: C28H23F4N5O3S
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.15
• IUPAC Name: 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide
• SMILES: COc1ccccc1NC(=O)CC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C28H23F4N5O3S/c1-37-14-20(34-15-37)24-12-19-27(41-24)23(9-10-33-19)40-21-8-7-16(11-17(21)29)35-25(28(30,31)32)13-26(38)36-18-5-3-4-6-22(18)39-2/h3-12,14-15,25,35H,13H2,1-2H3,(H,36,38)
• InChIKey: FVWWFRASLMZWEX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide?

The IUPAC name of 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide (CID 46232607) is 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide.

What is the SMILES notation for 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide?

The canonical SMILES for 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide is COc1ccccc1NC(=O)CC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.

What is the InChIKey of 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide?

The InChIKey is FVWWFRASLMZWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O3S/c1-37-14-20(34-15-37)24-12-19-27(41-24)23(9-10-33-19)40-21-8-7-16(11-17(21)29)35-25(28(30,31)32)13-26(38)36-18-5-3-4-6-22(18)39-2/h3-12,14-15,25,35H,13H2,1-2H3,(H,36,38).

What are the key properties of 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide?

4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide has a molecular weight of 585.58 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 46232607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).