(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

C179H147F16N15O13S — CID 158189868

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
SMILESCC(c1ccc(-c2cc(-c3ccc(F)cc3)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1)N1CCC(F)(F)CC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(OC5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(Oc5ccc(F)nc5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C37H34F3N3O2.C36H29F4N3O2S.C36H31F3N2O3.C35H28F4N4O3.C35H25F2N3O3/c1-24(43-18-16-37(39,40)17-19-43)26-4-6-27(7-5-26)29-20-30-21-33(14-13-32(44)12-2-25-3-15-35(41)42-23-25)45-36(30)34(22-29)28-8-10-31(38)11-9-28;37-27-6-3-23(4-7-27)31-19-25(30-11-5-24(20-32(30)38)35(46)43-15-13-36(39,40)14-16-43)17-26-18-29(45-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;37-28-7-3-25(4-8-28)33-21-26(24-5-11-30(12-6-24)43-31-15-17-36(38,39)18-16-31)19-27-20-32(44-35(27)33)13-10-29(42)9-1-23-2-14-34(40)41-22-23;36-26-5-3-22(4-6-26)29-17-23(32-30(37)18-25(20-42-32)34(45)43-13-11-35(38,39)12-14-43)15-24-16-28(46-33(24)29)9-8-27(44)7-1-21-2-10-31(40)41-19-21;36-27-7-3-24(4-8-27)32-19-25(23-5-11-29(12-6-23)42-31-14-15-33(37)39-21-31)17-26-18-30(43-35(26)32)13-10-28(41)9-1-22-2-16-34(38)40-20-22/h2-12,15,20-24H,13-14,16-19H2,1H3,(H2,41,42);1-8,11-12,17-21H,9-10,13-16H2,(H2,41,42);1-9,11-12,14,19-22,31H,10,13,15-18H2,(H2,40,41);1-7,10,15-20H,8-9,11-14H2,(H2,40,41);1-9,11-12,14-21H,10,13H2,(H2,38,40)/b12-2+;8-1+;9-1+;7-1+;9-1+
InChIKeyFZPPGXBENRLSRP-RCZYBVDUSA-N
MW3052.27 g/mol
LogP42.52
Rot. Bonds43

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 158189868) has the molecular formula C179H147F16N15O13S and a molecular weight of 3052.27 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
PubChem CID158189868
Molecular FormulaC179H147F16N15O13S
Molecular Weight3052.27 g/mol
Exact Mass3050.08
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
SMILESCC(c1ccc(-c2cc(-c3ccc(F)cc3)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1)N1CCC(F)(F)CC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(OC5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(Oc5ccc(F)nc5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C37H34F3N3O2.C36H29F4N3O2S.C36H31F3N2O3.C35H28F4N4O3.C35H25F2N3O3/c1-24(43-18-16-37(39,40)17-19-43)26-4-6-27(7-5-26)29-20-30-21-33(14-13-32(44)12-2-25-3-15-35(41)42-23-25)45-36(30)34(22-29)28-8-10-31(38)11-9-28;37-27-6-3-23(4-7-27)31-19-25(30-11-5-24(20-32(30)38)35(46)43-15-13-36(39,40)14-16-43)17-26-18-29(45-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;37-28-7-3-25(4-8-28)33-21-26(24-5-11-30(12-6-24)43-31-15-17-36(38,39)18-16-31)19-27-20-32(44-35(27)33)13-10-29(42)9-1-23-2-14-34(40)41-22-23;36-26-5-3-22(4-6-26)29-17-23(32-30(37)18-25(20-42-32)34(45)43-13-11-35(38,39)12-14-43)15-24-16-28(46-33(24)29)9-8-27(44)7-1-21-2-10-31(40)41-19-21;36-27-7-3-24(4-8-27)32-19-25(23-5-11-29(12-6-23)42-31-14-15-33(37)39-21-31)17-26-18-30(43-35(26)32)13-10-28(41)9-1-22-2-16-34(38)40-20-22/h2-12,15,20-24H,13-14,16-19H2,1H3,(H2,41,42);1-8,11-12,17-21H,9-10,13-16H2,(H2,41,42);1-9,11-12,14,19-22,31H,10,13,15-18H2,(H2,40,41);1-7,10,15-20H,8-9,11-14H2,(H2,40,41);1-9,11-12,14-21H,10,13H2,(H2,38,40)/b12-2+;8-1+;9-1+;7-1+;9-1+
InChIKeyFZPPGXBENRLSRP-RCZYBVDUSA-N
XLogP42.52
TPSA416.63 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003052.27
LogP ≤ 542.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117779359
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)pyridin-2-yl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 117779518
3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123626495
3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123797812
3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123967345
(E)-3-(6-aminopyridin-3-yl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)pyridin-2-yl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 124137048
N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]formamide;5-[(E)-prop-1-enyl]pyridin-2-amine
CID 144770780
(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 146697761
(E)-1-(6-amino-3-pyridinyl)-5-[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
CID 146718198
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]pent-1-en-3-one
CID 146927696
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 147820162
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 148058602

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 158189868) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is CC(c1ccc(-c2cc(-c3ccc(F)cc3)c3oc(CCC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1)N1CCC(F)(F)CC1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(OC5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(Oc5ccc(F)nc5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?
The InChIKey is FZPPGXBENRLSRP-RCZYBVDUSA-N. The full InChI is InChI=1S/C37H34F3N3O2.C36H29F4N3O2S.C36H31F3N2O3.C35H28F4N4O3.C35H25F2N3O3/c1-24(43-18-16-37(39,40)17-19-43)26-4-6-27(7-5-26)29-20-30-21-33(14-13-32(44)12-2-25-3-15-35(41)42-23-25)45-36(30)34(22-29)28-8-10-31(38)11-9-28;37-27-6-3-23(4-7-27)31-19-25(30-11-5-24(20-32(30)38)35(46)43-15-13-36(39,40)14-16-43)17-26-18-29(45-34(26)31)10-9-28(44)8-1-22-2-12-33(41)42-21-22;37-28-7-3-25(4-8-28)33-21-26(24-5-11-30(12-6-24)43-31-15-17-36(38,39)18-16-31)19-27-20-32(44-35(27)33)13-10-29(42)9-1-23-2-14-34(40)41-22-23;36-26-5-3-22(4-6-26)29-17-23(32-30(37)18-25(20-42-32)34(45)43-13-11-35(38,39)12-14-43)15-24-16-28(46-33(24)29)9-8-27(44)7-1-21-2-10-31(40)41-19-21;36-27-7-3-24(4-8-27)32-19-25(23-5-11-29(12-6-23)42-31-14-15-33(37)39-21-31)17-26-18-30(43-35(26)32)13-10-28(41)9-1-22-2-16-34(38)40-20-22/h2-12,15,20-24H,13-14,16-19H2,1H3,(H2,41,42);1-8,11-12,17-21H,9-10,13-16H2,(H2,41,42);1-9,11-12,14,19-22,31H,10,13,15-18H2,(H2,40,41);1-7,10,15-20H,8-9,11-14H2,(H2,40,41);1-9,11-12,14-21H,10,13H2,(H2,38,40)/b12-2+;8-1+;9-1+;7-1+;9-1+.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 3052.27 g/mol, XLogP of 42.52, 43 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)-2-fluorophenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[1-(4,4-difluoropiperidin-1-yl)ethyl]phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-(4-fluorophenyl)-5-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158189868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).