aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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

C125H118F20N22O15S5 — CID 160903739

About aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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

aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 160903739) has the molecular formula C125H118F20N22O15S5 and a molecular weight of 2708.75 g/mol. Its IUPAC name is aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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: aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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: 160903739
• Molecular Formula: C125H118F20N22O15S5
• Molecular Weight: 2708.75 g/mol
• Exact Mass: 2706.74
• IUPAC Name: aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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: C.C.C.CCOC(=O)C(C(=O)OCC)C(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.CCOC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.CCOC(O)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.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.Nc1ccccc1
• InChI: InChI=1S/C27H21F4N5O2S.C26H24F4N4O5S.C21H16F4N4O3S.C21H18F4N4O2S.C17H13FN4OS.C6H7N.C4H7F3O2.3CH4/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;1-3-30-20(21(23,24)25)28-12-4-5-16(13(22)8-12)31-17-6-7-26-14-9-18(32-19(14)17)15-10-29(2)11-27-15;1-22-8-13(21-9-22)16-7-12-17(24-16)15(4-5-20-12)23-14-3-2-10(19)6-11(14)18;7-6-4-2-1-3-5-6;1-2-9-3(8)4(5,6)7;;;/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);4-11,20,28H,3H2,1-2H3;2-9H,19H2,1H3;1-5H,7H2;3,8H,2H2,1H3;3*1H4
• InChIKey: SPVUSAMJKADVEK-UHFFFAOYSA-N
• XLogP: 32.42
• TPSA: 457.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2708.75
LogP ≤ 5	32.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 160903739) is aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 C.C.C.CCOC(=O)C(C(=O)OCC)C(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.CCOC(Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)C(F)(F)F.CCOC(O)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.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.Nc1ccccc1.

What is the InChIKey of aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 SPVUSAMJKADVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2S.C26H24F4N4O5S.C21H16F4N4O3S.C21H18F4N4O2S.C17H13FN4OS.C6H7N.C4H7F3O2.3CH4/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;1-3-30-20(21(23,24)25)28-12-4-5-16(13(22)8-12)31-17-6-7-26-14-9-18(32-19(14)17)15-10-29(2)11-27-15;1-22-8-13(21-9-22)16-7-12-17(24-16)15(4-5-20-12)23-14-3-2-10(19)6-11(14)18;7-6-4-2-1-3-5-6;1-2-9-3(8)4(5,6)7;;;/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);4-11,20,28H,3H2,1-2H3;2-9H,19H2,1H3;1-5H,7H2;3,8H,2H2,1H3;3*1H4.

What are the key properties of aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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?

aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 2708.75 g/mol, XLogP of 32.42, 37 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;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;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)-3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;methane;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 160903739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).