aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline

C99H98F20N14O14S2 — CID 161402460

IUPACaniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)C(F)(F)F.CCOC(Nc1ccccc1)C(F)(F)F.CCOC(O)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Nc1ccccc1.O=C(O)CC(Nc1ccccc1)C(F)(F)F.O=C(O)CC(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H21F4N5O2S.C17H13FN4OS.C15H18F3NO4.2C10H10F3NO2.C10H12F3NO.C6H7N.C4H7F3O2/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)35-25(37)13-24(27(29,30)31)34-16-5-3-2-4-6-16;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;1-3-22-13(20)11(14(21)23-4-2)12(15(16,17)18)19-10-8-6-5-7-9-10;2*11-10(12,13)8(6-9(15)16)14-7-4-2-1-3-5-7;1-2-15-9(10(11,12)13)14-8-6-4-3-5-7-8;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);2-9H,19H2,1H3;5-9,11-12,19H,3-4H2,1-2H3;2*1-5,8,14H,6H2,(H,15,16);3-7,9,14H,2H2,1H3;1-5H,7H2;3,8H,2H2,1H3
InChIKeyVUKJIHAJWIQBJR-UHFFFAOYSA-N
MW2152.05 g/mol
LogP24.19
Rot. Bonds32

About aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline

aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline (PubChem CID 161402460) has the molecular formula C99H98F20N14O14S2 and a molecular weight of 2152.05 g/mol. Its IUPAC name is aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline.

Molecular Properties

Compound Nameaniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
PubChem CID161402460
Molecular FormulaC99H98F20N14O14S2
Molecular Weight2152.05 g/mol
Exact Mass2150.65
IUPAC Nameaniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)C(F)(F)F.CCOC(Nc1ccccc1)C(F)(F)F.CCOC(O)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Nc1ccccc1.O=C(O)CC(Nc1ccccc1)C(F)(F)F.O=C(O)CC(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H21F4N5O2S.C17H13FN4OS.C15H18F3NO4.2C10H10F3NO2.C10H12F3NO.C6H7N.C4H7F3O2/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)35-25(37)13-24(27(29,30)31)34-16-5-3-2-4-6-16;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;1-3-22-13(20)11(14(21)23-4-2)12(15(16,17)18)19-10-8-6-5-7-9-10;2*11-10(12,13)8(6-9(15)16)14-7-4-2-1-3-5-7;1-2-15-9(10(11,12)13)14-8-6-4-3-5-7-8;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);2-9H,19H2,1H3;5-9,11-12,19H,3-4H2,1-2H3;2*1-5,8,14H,6H2,(H,15,16);3-7,9,14H,2H2,1H3;1-5H,7H2;3,8H,2H2,1H3
InChIKeyVUKJIHAJWIQBJR-UHFFFAOYSA-N
XLogP24.19
TPSA387.06 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002152.05
LogP ≤ 524.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

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'}

Analyze aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline with MolForge

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Related Compounds

4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-phenylbutanamide
CID 25054599
4,4,4-trifluoro-N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-3-(phenylamino)butanamide
CID 25054600
4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide
CID 25054601
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565221
N-(3-fluoro-4-(2-(1-isopropyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565222
4,4,4-trifluoro-N-(4-fluorophenyl)-3-(4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)butanamide
CID 46232608
N-(4-(2-(1-Ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 16040360
Piperidin-4-yl 3-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-3-oxopropanoate
CID 16041230
4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
CID 25054855
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide
CID 58790015
N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 58790099
3-anilino-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4,4,4-trifluorobutanamide
CID 58790109

Frequently Asked Questions

What is the IUPAC name of aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline?
The IUPAC name of aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline (CID 161402460) is aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline.
What is the SMILES notation for aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline?
The canonical SMILES for aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline is CCOC(=O)C(C(=O)OCC)C(Nc1ccccc1)C(F)(F)F.CCOC(Nc1ccccc1)C(F)(F)F.CCOC(O)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Nc1ccccc1.O=C(O)CC(Nc1ccccc1)C(F)(F)F.O=C(O)CC(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline?
The InChIKey is VUKJIHAJWIQBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2S.C17H13FN4OS.C15H18F3NO4.2C10H10F3NO2.C10H12F3NO.C6H7N.C4H7F3O2/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)35-25(37)13-24(27(29,30)31)34-16-5-3-2-4-6-16;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;1-3-22-13(20)11(14(21)23-4-2)12(15(16,17)18)19-10-8-6-5-7-9-10;2*11-10(12,13)8(6-9(15)16)14-7-4-2-1-3-5-7;1-2-15-9(10(11,12)13)14-8-6-4-3-5-7-8;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);2-9H,19H2,1H3;5-9,11-12,19H,3-4H2,1-2H3;2*1-5,8,14H,6H2,(H,15,16);3-7,9,14H,2H2,1H3;1-5H,7H2;3,8H,2H2,1H3.
What are the key properties of aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline?
aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline has a molecular weight of 2152.05 g/mol, XLogP of 24.19, 32 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;bis(3-anilino-4,4,4-trifluorobutanoic acid);3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide;diethyl 2-(1-anilino-2,2,2-trifluoroethyl)propanedioate;1-ethoxy-2,2,2-trifluoroethanol;N-(1-ethoxy-2,2,2-trifluoroethyl)aniline;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline is sourced from PubChem (CID 161402460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).