diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate

C65H70F8N6O10S2 — CID 123523549

IUPACdiethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(C(C(=O)OCC)C(=O)OCC)C(F)(F)F)cc4F)c3s2)nc1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(OCC)C(F)(F)F)cc4F)c3s2)nc1.CCOC(=O)CC(C)=O
InChIInChI=1S/C32H33F4N3O5S.C27H27F4N3O2S.C6H10O3/c1-4-12-37-17-20-7-9-23(39-18-20)27-16-24-29(45-27)26(11-13-38-24)44-25-10-8-19(15-22(25)33)14-21(32(34,35)36)28(30(40)42-5-2)31(41)43-6-3;1-3-10-32-15-18-5-7-20(34-16-18)24-14-21-26(37-24)23(9-11-33-21)36-22-8-6-17(12-19(22)28)13-25(35-4-2)27(29,30)31;1-3-9-6(8)4-5(2)7/h7-11,13,15-16,18,21,28,37H,4-6,12,14,17H2,1-3H3;5-9,11-12,14,16,25,32H,3-4,10,13,15H2,1-2H3;3-4H2,1-2H3
InChIKeyFZKCGXHAGGTJHN-UHFFFAOYSA-N
MW1311.42 g/mol
LogP15.08
Rot. Bonds28

About diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate

diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate (PubChem CID 123523549) has the molecular formula C65H70F8N6O10S2 and a molecular weight of 1311.42 g/mol. Its IUPAC name is diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate.

Molecular Properties

Compound Namediethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate
PubChem CID123523549
Molecular FormulaC65H70F8N6O10S2
Molecular Weight1311.42 g/mol
Exact Mass1310.45
IUPAC Namediethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(C(C(=O)OCC)C(=O)OCC)C(F)(F)F)cc4F)c3s2)nc1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(OCC)C(F)(F)F)cc4F)c3s2)nc1.CCOC(=O)CC(C)=O
InChIInChI=1S/C32H33F4N3O5S.C27H27F4N3O2S.C6H10O3/c1-4-12-37-17-20-7-9-23(39-18-20)27-16-24-29(45-27)26(11-13-38-24)44-25-10-8-19(15-22(25)33)14-21(32(34,35)36)28(30(40)42-5-2)31(41)43-6-3;1-3-10-32-15-18-5-7-20(34-16-18)24-14-21-26(37-24)23(9-11-33-21)36-22-8-6-17(12-19(22)28)13-25(35-4-2)27(29,30)31;1-3-9-6(8)4-5(2)7/h7-11,13,15-16,18,21,28,37H,4-6,12,14,17H2,1-3H3;5-9,11-12,14,16,25,32H,3-4,10,13,15H2,1-2H3;3-4H2,1-2H3
InChIKeyFZKCGXHAGGTJHN-UHFFFAOYSA-N
XLogP15.08
TPSA199.28 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.42
LogP ≤ 515.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate with MolForge

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Related Compounds

N-[4-[2-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172440858
4-ethoxy-N-[3-fluoro-4-[2-[5-[(4-methoxypiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172456503
1-Cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone
CID 58207625
3-[5-[3-Fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2,4-dioxopentyl]benzamide
CID 58207626
1-[3-Fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione
CID 58207629
1-[3-Fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(3-methylsulfonylphenyl)pentane-2,4-dione
CID 58207630
1-(4-Dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58207636
1-[3-Fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
CID 58207641
1-(5-Dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58207643
1-[3-Fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one
CID 58207644
Cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
CID 58207645
1-(3-Dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58207646

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate?
The IUPAC name of diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate (CID 123523549) is diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate.
What is the SMILES notation for diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate?
The canonical SMILES for diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(C(C(=O)OCC)C(=O)OCC)C(F)(F)F)cc4F)c3s2)nc1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(OCC)C(F)(F)F)cc4F)c3s2)nc1.CCOC(=O)CC(C)=O.
What is the InChIKey of diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate?
The InChIKey is FZKCGXHAGGTJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O5S.C27H27F4N3O2S.C6H10O3/c1-4-12-37-17-20-7-9-23(39-18-20)27-16-24-29(45-27)26(11-13-38-24)44-25-10-8-19(15-22(25)33)14-21(32(34,35)36)28(30(40)42-5-2)31(41)43-6-3;1-3-10-32-15-18-5-7-20(34-16-18)24-14-21-26(37-24)23(9-11-33-21)36-22-8-6-17(12-19(22)28)13-25(35-4-2)27(29,30)31;1-3-9-6(8)4-5(2)7/h7-11,13,15-16,18,21,28,37H,4-6,12,14,17H2,1-3H3;5-9,11-12,14,16,25,32H,3-4,10,13,15H2,1-2H3;3-4H2,1-2H3.
What are the key properties of diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate?
diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate has a molecular weight of 1311.42 g/mol, XLogP of 15.08, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1,1,1-trifluoro-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-yl]propanedioate;N-[[6-[7-[4-(2-ethoxy-3,3,3-trifluoropropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]propan-1-amine;ethyl 3-oxobutanoate is sourced from PubChem (CID 123523549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).