(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one

C179H160Cl3F12N19O20S — CID 158800742

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
SMILESCC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CCO1.CC1(C)CN(C(=O)c2ccc(-c3cc(Cl)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC[C@H](F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC[C@H](F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC[C@@H](F)C5)cc4)cc(Cl)c3o2)cn1
InChIInChI=1S/C32H30F3N3O4.C31H28F3N3O3.C30H28ClN3O3.C30H25F4N3O3.C29H25ClFN3O3.C27H24ClFN4O4S/c1-31(2)19-38(13-14-41-31)30(40)22-7-5-21(6-8-22)23-15-24-16-26(42-29(24)27(17-23)32(33,34)35)11-10-25(39)9-3-20-4-12-28(36)37-18-20;1-30(2)17-37(18-30)29(39)21-7-5-20(6-8-21)22-13-23-14-25(40-28(23)26(15-22)31(32,33)34)11-10-24(38)9-3-19-4-12-27(35)36-16-19;1-30(2)17-34(18-30)29(36)21-7-5-20(6-8-21)22-13-23-14-25(37-28(23)26(31)15-22)11-10-24(35)9-3-19-4-12-27(32)33-16-19;31-23-11-12-37(17-23)29(39)20-5-3-19(4-6-20)21-13-22-14-25(40-28(22)26(15-21)30(32,33)34)9-8-24(38)7-1-18-2-10-27(35)36-16-18;30-26-15-21(19-3-5-20(6-4-19)29(36)34-12-11-23(31)17-34)13-22-14-25(37-28(22)26)9-8-24(35)7-1-18-2-10-27(32)33-16-18;28-24-13-19(18-3-5-23(6-4-18)38(35,36)33-10-9-21(29)16-33)11-20-12-22(37-27(20)24)15-32-26(34)8-2-17-1-7-25(30)31-14-17/h3-9,12,15-18H,10-11,13-14,19H2,1-2H3,(H2,36,37);3-9,12-16H,10-11,17-18H2,1-2H3,(H2,35,36);3-9,12-16H,10-11,17-18H2,1-2H3,(H2,32,33);1-7,10,13-16,23H,8-9,11-12,17H2,(H2,35,36);1-7,10,13-16,23H,8-9,11-12,17H2,(H2,32,33);1-8,11-14,21H,9-10,15-16H2,(H2,30,31)(H,32,34)/b3*9-3+;2*7-1+;8-2+/t;;;2*23-;21-/m...001/s1
InChIKeyITLKEKOMWYJAHW-MEKININMSA-N
MW3263.76 g/mol
LogP37.20
Rot. Bonds42

About (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 158800742) has the molecular formula C179H160Cl3F12N19O20S and a molecular weight of 3263.76 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
PubChem CID158800742
Molecular FormulaC179H160Cl3F12N19O20S
Molecular Weight3263.76 g/mol
Exact Mass3260.07
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
SMILESCC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CCO1.CC1(C)CN(C(=O)c2ccc(-c3cc(Cl)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC[C@H](F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC[C@H](F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC[C@@H](F)C5)cc4)cc(Cl)c3o2)cn1
InChIInChI=1S/C32H30F3N3O4.C31H28F3N3O3.C30H28ClN3O3.C30H25F4N3O3.C29H25ClFN3O3.C27H24ClFN4O4S/c1-31(2)19-38(13-14-41-31)30(40)22-7-5-21(6-8-22)23-15-24-16-26(42-29(24)27(17-23)32(33,34)35)11-10-25(39)9-3-20-4-12-28(36)37-18-20;1-30(2)17-37(18-30)29(39)21-7-5-20(6-8-21)22-13-23-14-25(40-28(23)26(15-22)31(32,33)34)11-10-24(38)9-3-19-4-12-27(35)36-16-19;1-30(2)17-34(18-30)29(36)21-7-5-20(6-8-21)22-13-23-14-25(37-28(23)26(31)15-22)11-10-24(35)9-3-19-4-12-27(32)33-16-19;31-23-11-12-37(17-23)29(39)20-5-3-19(4-6-20)21-13-22-14-25(40-28(22)26(15-21)30(32,33)34)9-8-24(38)7-1-18-2-10-27(35)36-16-18;30-26-15-21(19-3-5-20(6-4-19)29(36)34-12-11-23(31)17-34)13-22-14-25(37-28(22)26)9-8-24(35)7-1-18-2-10-27(32)33-16-18;28-24-13-19(18-3-5-23(6-4-18)38(35,36)33-10-9-21(29)16-33)11-20-12-22(37-27(20)24)15-32-26(34)8-2-17-1-7-25(30)31-14-17/h3-9,12,15-18H,10-11,13-14,19H2,1-2H3,(H2,36,37);3-9,12-16H,10-11,17-18H2,1-2H3,(H2,35,36);3-9,12-16H,10-11,17-18H2,1-2H3,(H2,32,33);1-7,10,13-16,23H,8-9,11-12,17H2,(H2,35,36);1-7,10,13-16,23H,8-9,11-12,17H2,(H2,32,33);1-8,11-14,21H,9-10,15-16H2,(H2,30,31)(H,32,34)/b3*9-3+;2*7-1+;8-2+/t;;;2*23-;21-/m...001/s1
InChIKeyITLKEKOMWYJAHW-MEKININMSA-N
XLogP37.20
TPSA574.91 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds42
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003263.76
LogP ≤ 537.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one (CID 158800742) is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one is CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.CC1(C)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CCO1.CC1(C)CN(C(=O)c2ccc(-c3cc(Cl)c4oc(CCC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)C1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC[C@H](F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CC[C@H](F)C5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(S(=O)(=O)N5CC[C@@H](F)C5)cc4)cc(Cl)c3o2)cn1.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
The InChIKey is ITLKEKOMWYJAHW-MEKININMSA-N. The full InChI is InChI=1S/C32H30F3N3O4.C31H28F3N3O3.C30H28ClN3O3.C30H25F4N3O3.C29H25ClFN3O3.C27H24ClFN4O4S/c1-31(2)19-38(13-14-41-31)30(40)22-7-5-21(6-8-22)23-15-24-16-26(42-29(24)27(17-23)32(33,34)35)11-10-25(39)9-3-20-4-12-28(36)37-18-20;1-30(2)17-37(18-30)29(39)21-7-5-20(6-8-21)22-13-23-14-25(40-28(23)26(15-22)31(32,33)34)11-10-24(38)9-3-19-4-12-27(35)36-16-19;1-30(2)17-34(18-30)29(36)21-7-5-20(6-8-21)22-13-23-14-25(37-28(23)26(31)15-22)11-10-24(35)9-3-19-4-12-27(32)33-16-19;31-23-11-12-37(17-23)29(39)20-5-3-19(4-6-20)21-13-22-14-25(40-28(22)26(15-21)30(32,33)34)9-8-24(38)7-1-18-2-10-27(35)36-16-18;30-26-15-21(19-3-5-20(6-4-19)29(36)34-12-11-23(31)17-34)13-22-14-25(37-28(22)26)9-8-24(35)7-1-18-2-10-27(32)33-16-18;28-24-13-19(18-3-5-23(6-4-18)38(35,36)33-10-9-21(29)16-33)11-20-12-22(37-27(20)24)15-32-26(34)8-2-17-1-7-25(30)31-14-17/h3-9,12,15-18H,10-11,13-14,19H2,1-2H3,(H2,36,37);3-9,12-16H,10-11,17-18H2,1-2H3,(H2,35,36);3-9,12-16H,10-11,17-18H2,1-2H3,(H2,32,33);1-7,10,13-16,23H,8-9,11-12,17H2,(H2,35,36);1-7,10,13-16,23H,8-9,11-12,17H2,(H2,32,33);1-8,11-14,21H,9-10,15-16H2,(H2,30,31)(H,32,34)/b3*9-3+;2*7-1+;8-2+/t;;;2*23-;21-/m...001/s1.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one?
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 3263.76 g/mol, XLogP of 37.20, 42 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158800742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).