diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide

C74H61F12N13O10S3 — CID 159074738

About diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide

diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide (PubChem CID 159074738) has the molecular formula C74H61F12N13O10S3 and a molecular weight of 1616.56 g/mol. Its IUPAC name is diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide.

Molecular Properties

• Compound Name: diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide
• PubChem CID: 159074738
• Molecular Formula: C74H61F12N13O10S3
• Molecular Weight: 1616.56 g/mol
• Exact Mass: 1615.36
• IUPAC Name: diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide
• SMILES: CCOC(=O)C(C(=O)OCC)C(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)O)C(F)(F)F)cc4F)c3s2)c1
• InChI: InChI=1S/C27H21F4N5O2S.C26H24F4N4O5S.C21H16F4N4O3S/c1-36-14-20(33-15-36)23-12-19-26(39-23)22(9-10-32-19)38-21-8-7-17(11-18(21)28)34-24(27(29,30)31)13-25(37)35-16-5-3-2-4-6-16;1-4-37-24(35)21(25(36)38-5-2)23(26(28,29)30)33-14-6-7-18(15(27)10-14)39-19-8-9-31-16-11-20(40-22(16)19)17-12-34(3)13-32-17;1-29-9-14(27-10-29)17-7-13-20(33-17)16(4-5-26-13)32-15-3-2-11(6-12(15)22)28-18(8-19(30)31)21(23,24)25/h2-12,14-15,24,34H,13H2,1H3,(H,35,37);6-13,21,23,33H,4-5H2,1-3H3;2-7,9-10,18,28H,8H2,1H3,(H,30,31)
• InChIKey: KACKAICHPOXOGH-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 274.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.56
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide?

The IUPAC name of diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide (CID 159074738) is diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide.

What is the SMILES notation for diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide?

The canonical SMILES for diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide is CCOC(=O)C(C(=O)OCC)C(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)O)C(F)(F)F)cc4F)c3s2)c1.

What is the InChIKey of diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide?

The InChIKey is KACKAICHPOXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2S.C26H24F4N4O5S.C21H16F4N4O3S/c1-36-14-20(33-15-36)23-12-19-26(39-23)22(9-10-32-19)38-21-8-7-17(11-18(21)28)34-24(27(29,30)31)13-25(37)35-16-5-3-2-4-6-16;1-4-37-24(35)21(25(36)38-5-2)23(26(28,29)30)33-14-6-7-18(15(27)10-14)39-19-8-9-31-16-11-20(40-22(16)19)17-12-34(3)13-32-17;1-29-9-14(27-10-29)17-7-13-20(33-17)16(4-5-26-13)32-15-3-2-11(6-12(15)22)28-18(8-19(30)31)21(23,24)25/h2-12,14-15,24,34H,13H2,1H3,(H,35,37);6-13,21,23,33H,4-5H2,1-3H3;2-7,9-10,18,28H,8H2,1H3,(H,30,31).

What are the key properties of diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide?

diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide has a molecular weight of 1616.56 g/mol, XLogP of 18.16, 25 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2,2,2-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]ethyl]propanedioate;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanoic acid;4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-phenylbutanamide is sourced from PubChem (CID 159074738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).