(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C197H203F7N14O12 — CID 157238055

IUPAC(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(C)=O)c1
InChIInChI=1S/C33H34F2N2O2.2C33H32FN3O2.C33H35FN2O2.C33H36N2O2.C32H34F2N2O2/c1-21(38)4-5-23-15-28(34)19-30(16-23)37(33(39)31-17-22-6-7-26(31)14-22)20-27-9-8-25(18-32(27)35)24-10-12-29(13-11-24)36(2)3;1-21(38)3-4-24-14-28(34)18-29(15-24)37(33(39)30-16-23-7-10-27(30)13-23)19-22-5-8-25(9-6-22)26-11-12-32-31(17-26)35-20-36(32)2;1-21(38)6-7-22-4-3-5-28(15-22)37(33(39)29-16-23-8-9-26(29)14-23)19-27-11-10-24(17-30(27)34)25-12-13-32-31(18-25)35-20-36(32)2;1-22(37)4-5-25-17-29(34)20-31(18-25)36(33(38)32-19-24-8-11-28(32)16-24)21-23-6-9-26(10-7-23)27-12-14-30(15-13-27)35(2)3;1-23(36)7-8-24-5-4-6-31(20-24)35(33(37)32-21-26-11-14-29(32)19-26)22-25-9-12-27(13-10-25)28-15-17-30(18-16-28)34(2)3;1-22(37)9-10-23-17-28(33)20-30(18-23)36(32(38)25-7-5-4-6-8-25)21-27-12-11-26(19-31(27)34)24-13-15-29(16-14-24)35(2)3/h4-5,8-13,15-16,18-19,22,26,31H,6-7,14,17,20H2,1-3H3;3-6,8-9,11-12,14-15,17-18,20,23,27,30H,7,10,13,16,19H2,1-2H3;3-7,10-13,15,17-18,20,23,26,29H,8-9,14,16,19H2,1-2H3;4-7,9-10,12-15,17-18,20,24,28,32H,8,11,16,19,21H2,1-3H3;4-10,12-13,15-18,20,26,29,32H,11,14,19,21-22H2,1-3H3;9-20,25H,4-8,21H2,1-3H3/b5-4+;4-3+;7-6+;5-4+;8-7+;10-9+/t22-,26+,31-;23-,27+,30-;23-,26+,29-;24-,28+,32-;26-,29+,32-;/m11111./s1/i20D;2*19D;;22D;21D/t20?,22-,26+,31-;19?,23-,27+,30-;19?,23-,26+,29-;;22?,26-,29+,32-;
InChIKeyAUWMEKVUIDEHQA-ISYHIEDNSA-N
MW3096.89 g/mol
LogP42.71
Rot. Bonds46

About (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 157238055) has the molecular formula C197H203F7N14O12 and a molecular weight of 3096.89 g/mol. Its IUPAC name is (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID157238055
Molecular FormulaC197H203F7N14O12
Molecular Weight3096.89 g/mol
Exact Mass3094.59
IUPAC Name(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(C)=O)c1
InChIInChI=1S/C33H34F2N2O2.2C33H32FN3O2.C33H35FN2O2.C33H36N2O2.C32H34F2N2O2/c1-21(38)4-5-23-15-28(34)19-30(16-23)37(33(39)31-17-22-6-7-26(31)14-22)20-27-9-8-25(18-32(27)35)24-10-12-29(13-11-24)36(2)3;1-21(38)3-4-24-14-28(34)18-29(15-24)37(33(39)30-16-23-7-10-27(30)13-23)19-22-5-8-25(9-6-22)26-11-12-32-31(17-26)35-20-36(32)2;1-21(38)6-7-22-4-3-5-28(15-22)37(33(39)29-16-23-8-9-26(29)14-23)19-27-11-10-24(17-30(27)34)25-12-13-32-31(18-25)35-20-36(32)2;1-22(37)4-5-25-17-29(34)20-31(18-25)36(33(38)32-19-24-8-11-28(32)16-24)21-23-6-9-26(10-7-23)27-12-14-30(15-13-27)35(2)3;1-23(36)7-8-24-5-4-6-31(20-24)35(33(37)32-21-26-11-14-29(32)19-26)22-25-9-12-27(13-10-25)28-15-17-30(18-16-28)34(2)3;1-22(37)9-10-23-17-28(33)20-30(18-23)36(32(38)25-7-5-4-6-8-25)21-27-12-11-26(19-31(27)34)24-13-15-29(16-14-24)35(2)3/h4-5,8-13,15-16,18-19,22,26,31H,6-7,14,17,20H2,1-3H3;3-6,8-9,11-12,14-15,17-18,20,23,27,30H,7,10,13,16,19H2,1-2H3;3-7,10-13,15,17-18,20,23,26,29H,8-9,14,16,19H2,1-2H3;4-7,9-10,12-15,17-18,20,24,28,32H,8,11,16,19,21H2,1-3H3;4-10,12-13,15-18,20,26,29,32H,11,14,19,21-22H2,1-3H3;9-20,25H,4-8,21H2,1-3H3/b5-4+;4-3+;7-6+;5-4+;8-7+;10-9+/t22-,26+,31-;23-,27+,30-;23-,26+,29-;24-,28+,32-;26-,29+,32-;/m11111./s1/i20D;2*19D;;22D;21D/t20?,22-,26+,31-;19?,23-,27+,30-;19?,23-,26+,29-;;22?,26-,29+,32-;
InChIKeyAUWMEKVUIDEHQA-ISYHIEDNSA-N
XLogP42.71
TPSA272.88 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003096.89
LogP ≤ 542.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-[[4-(1,2-benzothiazol-5-yl)phenyl]-deuteriomethyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2S,4R)-N-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1R,2R,4S)-N-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2S,4R)-N-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1R,2S,4S)-N-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-(2,3-dimethylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
CID 161147550
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[5-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 161339129
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 158758158
N-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]benzamide;N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylindazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 161363910
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 162243518
N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide
CID 157196713
methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 157262001
(E)-3-[3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[(S)-deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
CID 126643631
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[(R)-deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 126652933
methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 126652917
(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoic acid
CID 122539869
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126652877

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 157238055) is (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc(N(C)C)cc2)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1F)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cccc(/C=C/C(C)=O)c1.
What is the InChIKey of (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AUWMEKVUIDEHQA-ISYHIEDNSA-N. The full InChI is InChI=1S/C33H34F2N2O2.2C33H32FN3O2.C33H35FN2O2.C33H36N2O2.C32H34F2N2O2/c1-21(38)4-5-23-15-28(34)19-30(16-23)37(33(39)31-17-22-6-7-26(31)14-22)20-27-9-8-25(18-32(27)35)24-10-12-29(13-11-24)36(2)3;1-21(38)3-4-24-14-28(34)18-29(15-24)37(33(39)30-16-23-7-10-27(30)13-23)19-22-5-8-25(9-6-22)26-11-12-32-31(17-26)35-20-36(32)2;1-21(38)6-7-22-4-3-5-28(15-22)37(33(39)29-16-23-8-9-26(29)14-23)19-27-11-10-24(17-30(27)34)25-12-13-32-31(18-25)35-20-36(32)2;1-22(37)4-5-25-17-29(34)20-31(18-25)36(33(38)32-19-24-8-11-28(32)16-24)21-23-6-9-26(10-7-23)27-12-14-30(15-13-27)35(2)3;1-23(36)7-8-24-5-4-6-31(20-24)35(33(37)32-21-26-11-14-29(32)19-26)22-25-9-12-27(13-10-25)28-15-17-30(18-16-28)34(2)3;1-22(37)9-10-23-17-28(33)20-30(18-23)36(32(38)25-7-5-4-6-8-25)21-27-12-11-26(19-31(27)34)24-13-15-29(16-14-24)35(2)3/h4-5,8-13,15-16,18-19,22,26,31H,6-7,14,17,20H2,1-3H3;3-6,8-9,11-12,14-15,17-18,20,23,27,30H,7,10,13,16,19H2,1-2H3;3-7,10-13,15,17-18,20,23,26,29H,8-9,14,16,19H2,1-2H3;4-7,9-10,12-15,17-18,20,24,28,32H,8,11,16,19,21H2,1-3H3;4-10,12-13,15-18,20,26,29,32H,11,14,19,21-22H2,1-3H3;9-20,25H,4-8,21H2,1-3H3/b5-4+;4-3+;7-6+;5-4+;8-7+;10-9+/t22-,26+,31-;23-,27+,30-;23-,26+,29-;24-,28+,32-;26-,29+,32-;/m11111./s1/i20D;2*19D;;22D;21D/t20?,22-,26+,31-;19?,23-,27+,30-;19?,23-,26+,29-;;22?,26-,29+,32-;.
What are the key properties of (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 3096.89 g/mol, XLogP of 42.71, 46 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;(1S,2R,4R)-N-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[deuterio-[4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 157238055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).