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

C191H174Cl4F5N21O12 — CID 157196708

IUPAC(1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)C1CCCCC1)c1cncc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1
InChIInChI=1S/C33H31ClFN3O2.C32H31ClFN3O2.C32H25F2N3O2.C32H31FN4O2.C31H31ClN4O2.C31H25ClN4O2/c1-20(39)3-4-22-12-27(35)17-28(13-22)38(33(40)29-14-21-5-6-25(29)11-21)18-26-8-7-23(15-30(26)34)24-9-10-32-31(16-24)36-19-37(32)2;1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2;1-21(38)8-9-22-14-27(33)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)34)25-12-13-31-30(17-25)35-20-36(31)2;1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2;2*1-21(37)8-9-22-14-27(18-33-17-22)36(31(38)23-6-4-3-5-7-23)19-26-11-10-24(15-28(26)32)25-12-13-30-29(16-25)34-20-35(30)2/h3-4,7-10,12-13,15-17,19,21,25,29H,5-6,11,14,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3;3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3/b4-3+;2*9-8+;4-3+;2*9-8+/t21-,25+,29-;;;21-,25+,28-;;/m1..1../s1/i18D;;;;19D;/t18?,21-,25+,29-;;;;;
InChIKeyAQIGIIFJOHJICF-GLJIWOMTSA-N
MW3194.44 g/mol
LogP42.41
Rot. Bonds42

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

(1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 157196708) has the molecular formula C191H174Cl4F5N21O12 and a molecular weight of 3194.44 g/mol. Its IUPAC name is (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID157196708
Molecular FormulaC191H174Cl4F5N21O12
Molecular Weight3194.44 g/mol
Exact Mass3190.25
IUPAC Name(1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)C1CCCCC1)c1cncc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1
InChIInChI=1S/C33H31ClFN3O2.C32H31ClFN3O2.C32H25F2N3O2.C32H31FN4O2.C31H31ClN4O2.C31H25ClN4O2/c1-20(39)3-4-22-12-27(35)17-28(13-22)38(33(40)29-14-21-5-6-25(29)11-21)18-26-8-7-23(15-30(26)34)24-9-10-32-31(16-24)36-19-37(32)2;1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2;1-21(38)8-9-22-14-27(33)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)34)25-12-13-31-30(17-25)35-20-36(31)2;1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2;2*1-21(37)8-9-22-14-27(18-33-17-22)36(31(38)23-6-4-3-5-7-23)19-26-11-10-24(15-28(26)32)25-12-13-30-29(16-25)34-20-35(30)2/h3-4,7-10,12-13,15-17,19,21,25,29H,5-6,11,14,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3;3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3/b4-3+;2*9-8+;4-3+;2*9-8+/t21-,25+,29-;;;21-,25+,28-;;/m1..1../s1/i18D;;;;19D;/t18?,21-,25+,29-;;;;;
InChIKeyAQIGIIFJOHJICF-GLJIWOMTSA-N
XLogP42.41
TPSA369.87 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms233
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003194.44
LogP ≤ 542.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 157196708) is (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)c2ccccc2)c1.CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)C1CCCCC1)c1cncc(/C=C/C(C)=O)c1.[2H]C(c1ccc(-c2ccc3c(c2)ncn3C)cc1Cl)N(C(=O)[C@@H]1C[C@@H]2CC[C@H]1C2)c1cc(F)cc(/C=C/C(C)=O)c1.
What is the InChIKey of (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AQIGIIFJOHJICF-GLJIWOMTSA-N. The full InChI is InChI=1S/C33H31ClFN3O2.C32H31ClFN3O2.C32H25F2N3O2.C32H31FN4O2.C31H31ClN4O2.C31H25ClN4O2/c1-20(39)3-4-22-12-27(35)17-28(13-22)38(33(40)29-14-21-5-6-25(29)11-21)18-26-8-7-23(15-30(26)34)24-9-10-32-31(16-24)36-19-37(32)2;1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2;1-21(38)8-9-22-14-27(33)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)34)25-12-13-31-30(17-25)35-20-36(31)2;1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2;2*1-21(37)8-9-22-14-27(18-33-17-22)36(31(38)23-6-4-3-5-7-23)19-26-11-10-24(15-28(26)32)25-12-13-30-29(16-25)34-20-35(30)2/h3-4,7-10,12-13,15-17,19,21,25,29H,5-6,11,14,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3;3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3;8-18,20,23H,3-7,19H2,1-2H3;3-18,20H,19H2,1-2H3/b4-3+;2*9-8+;4-3+;2*9-8+/t21-,25+,29-;;;21-,25+,28-;;/m1..1../s1/i18D;;;;19D;/t18?,21-,25+,29-;;;;;.
What are the key properties of (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 3194.44 g/mol, XLogP of 42.41, 42 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]-deuteriomethyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide;N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]benzamide;N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]benzamide;(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 157196708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).