(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C145H145N27O8 — CID 158219318

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1=NCc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21.Cn1cnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21.N#C[C@H](Cc1ccc(-c2ccc(-n3ccnc3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#C[C@H](Cc1ccc(-c2ccc(C3=NCC=C3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#Cc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C26H26N4O.C25H25N5O.C25H26N4O.C24H25N5O.C24H23N3O3.C21H20N6O/c27-16-23(30-26(31)25-21-11-12-22(15-21)29-25)14-17-3-5-18(6-4-17)19-7-9-20(10-8-19)24-2-1-13-28-24;26-15-22(29-25(31)24-20-5-8-21(14-20)28-24)13-17-1-3-18(4-2-17)19-6-9-23(10-7-19)30-12-11-27-16-30;1-15-23-12-18(6-7-20(23)14-27-15)17-4-2-16(3-5-17)10-22(13-26)29-25(30)24-19-8-9-21(11-19)28-24;1-29-14-26-21-12-17(7-9-22(21)29)16-4-2-15(3-5-16)10-20(13-25)28-24(30)23-18-6-8-19(11-18)27-23;25-12-20(27-23(28)22-17-5-7-19(11-17)26-22)9-14-1-3-15(4-2-14)16-6-8-21-18(10-16)13-30-24(21)29;22-9-18(27-21(28)20-15-5-6-17(8-15)26-20)7-13-1-3-14(4-2-13)16-11-24-19(10-23)25-12-16/h1-10,21-23,25,29H,11-15H2,(H,30,31);1-4,6-7,9-12,16,20-22,24,28H,5,8,13-14H2,(H,29,31);2-7,12,19,21-22,24,28H,8-11,14H2,1H3,(H,29,30);2-5,7,9,12,14,18-20,23,27H,6,8,10-11H2,1H3,(H,28,30);1-4,6,8,10,17,19-20,22,26H,5,7,9,11,13H2,(H,27,28);1-4,11-12,15,17-18,20,26H,5-8H2,(H,27,28)/t21-,22+,23-,25-;20-,21+,22-,24-;19-,21+,22-,24-;18-,19+,20-,23-;17-,19+,20-,22-;15-,17+,18-,20-/m000000/s1
InChIKeyGDAXKXCYERAMGX-MNQHJOHRSA-N
MW2393.94 g/mol
LogP17.36
Rot. Bonds32

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 158219318) has the molecular formula C145H145N27O8 and a molecular weight of 2393.94 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID158219318
Molecular FormulaC145H145N27O8
Molecular Weight2393.94 g/mol
Exact Mass2392.18
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1=NCc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21.Cn1cnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21.N#C[C@H](Cc1ccc(-c2ccc(-n3ccnc3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#C[C@H](Cc1ccc(-c2ccc(C3=NCC=C3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#Cc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C26H26N4O.C25H25N5O.C25H26N4O.C24H25N5O.C24H23N3O3.C21H20N6O/c27-16-23(30-26(31)25-21-11-12-22(15-21)29-25)14-17-3-5-18(6-4-17)19-7-9-20(10-8-19)24-2-1-13-28-24;26-15-22(29-25(31)24-20-5-8-21(14-20)28-24)13-17-1-3-18(4-2-17)19-6-9-23(10-7-19)30-12-11-27-16-30;1-15-23-12-18(6-7-20(23)14-27-15)17-4-2-16(3-5-17)10-22(13-26)29-25(30)24-19-8-9-21(11-19)28-24;1-29-14-26-21-12-17(7-9-22(21)29)16-4-2-15(3-5-16)10-20(13-25)28-24(30)23-18-6-8-19(11-18)27-23;25-12-20(27-23(28)22-17-5-7-19(11-17)26-22)9-14-1-3-15(4-2-14)16-6-8-21-18(10-16)13-30-24(21)29;22-9-18(27-21(28)20-15-5-6-17(8-15)26-20)7-13-1-3-14(4-2-13)16-11-24-19(10-23)25-12-16/h1-10,21-23,25,29H,11-15H2,(H,30,31);1-4,6-7,9-12,16,20-22,24,28H,5,8,13-14H2,(H,29,31);2-7,12,19,21-22,24,28H,8-11,14H2,1H3,(H,29,30);2-5,7,9,12,14,18-20,23,27H,6,8,10-11H2,1H3,(H,28,30);1-4,6,8,10,17,19-20,22,26H,5,7,9,11,13H2,(H,27,28);1-4,11-12,15,17-18,20,26H,5-8H2,(H,27,28)/t21-,22+,23-,25-;20-,21+,22-,24-;19-,21+,22-,24-;18-,19+,20-,23-;17-,19+,20-,22-;15-,17+,18-,20-/m000000/s1
InChIKeyGDAXKXCYERAMGX-MNQHJOHRSA-N
XLogP17.36
TPSA525.75 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002393.94
LogP ≤ 517.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-1-(6-oxo-7,8-dihydro-5H-1,5-naphthyridin-2-yl)-2-propan-2-ylbenzimidazole-5-carboxamide;N-methyl-2-(morpholine-4-carbonyl)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide;N-methyl-1-(6-oxo-7,8-dihydro-5H-1,5-naphthyridin-2-yl)-2-propan-2-ylbenzimidazole-5-carboxamide;N-methyl-1-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-2-propan-2-ylbenzimidazole-5-carboxamide;methyl 1-(6-oxo-7,8-dihydro-5H-1,5-naphthyridin-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylate
CID 157262141
2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoic acid;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-cyclopropylbenzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-(2-methoxyethyl)benzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-pyridin-2-ylbenzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-pyridin-4-ylbenzamide
CID 157947853
N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane
CID 158365444
benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;bis(tert-butyl 2-[6-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate);methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158559772
dimethyl 5-(tridecanoylamino)benzene-1,3-dicarboxylate;ethyl 4-(decanoylamino)benzoate;bis(ethyl 4-(octanoylamino)benzoate);ethyl 4-(tridecanoylamino)benzoate;1-imidazol-1-yldodecan-5-one;1-(5-oxododecyl)pyrrolidin-2-one;N-(2-piperidin-1-ylethyl)decanamide;N-(2-piperidin-1-ylethyl)octanamide;N-(2-piperidin-1-ylethyl)tridecanamide;N-(2-pyridin-2-ylethyl)decanamide;N-(2-pyridin-2-ylethyl)octanamide;N-(2-pyridin-2-ylethyl)tridecanamide;N-(2-pyrrolidin-1-ylethyl)tridecanamide;N-(2-pyrrol-1-ylphenyl)decanamide;N-(2-pyrrol-1-ylphenyl)octanamide
CID 158960354
tert-butyl 4-[2-cyano-5-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-cyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;2-(7H-cyclopenta[c]pyridin-4-yl)-4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]benzonitrile;1-[3-[(dimethylamino)methyl]imidazo[4,5-b]pyridin-5-yl]-N,N-dimethylpiperidin-4-amine;hydrochloride
CID 160008004
benzyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[7-(2-cyclopentyl-3H-benzimidazol-5-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]quinolin-3-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(2S)-2-[6-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]isoquinolin-7-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160742285
N-[1-[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate;methane
CID 161292960
benzyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl (3R)-4-[2-[5-[6-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methyl N-[(1R)-2-[2-[6-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[2-[6-[2-[4-[2-[(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 161401213
CID 161455772
CID 161455772
2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-5-methoxy-N-methylbenzamide;1-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methylbutan-1-one;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-N-piperidin-4-ylbenzamide;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-propanoylbenzonitrile
CID 161579984
tetrakis(carbon dioxide);1-[[4-[2-(1-hydroxyethyl)phenyl]phenyl]methyl]-2-methyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide;1-[[4-[2-(1-hydroxyethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide;N-[(2R)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;2-methyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide;methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate;1-[(6-phenyl-3-pyridinyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]benzimidazole-5-carboxamide;N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide
CID 161640221

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 158219318) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1=NCc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21.Cn1cnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21.N#C[C@H](Cc1ccc(-c2ccc(-n3ccnc3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#C[C@H](Cc1ccc(-c2ccc(C3=NCC=C3)cc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#C[C@H](Cc1ccc(-c2ccc3c(c2)COC3=O)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.N#Cc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GDAXKXCYERAMGX-MNQHJOHRSA-N. The full InChI is InChI=1S/C26H26N4O.C25H25N5O.C25H26N4O.C24H25N5O.C24H23N3O3.C21H20N6O/c27-16-23(30-26(31)25-21-11-12-22(15-21)29-25)14-17-3-5-18(6-4-17)19-7-9-20(10-8-19)24-2-1-13-28-24;26-15-22(29-25(31)24-20-5-8-21(14-20)28-24)13-17-1-3-18(4-2-17)19-6-9-23(10-7-19)30-12-11-27-16-30;1-15-23-12-18(6-7-20(23)14-27-15)17-4-2-16(3-5-17)10-22(13-26)29-25(30)24-19-8-9-21(11-19)28-24;1-29-14-26-21-12-17(7-9-22(21)29)16-4-2-15(3-5-16)10-20(13-25)28-24(30)23-18-6-8-19(11-18)27-23;25-12-20(27-23(28)22-17-5-7-19(11-17)26-22)9-14-1-3-15(4-2-14)16-6-8-21-18(10-16)13-30-24(21)29;22-9-18(27-21(28)20-15-5-6-17(8-15)26-20)7-13-1-3-14(4-2-13)16-11-24-19(10-23)25-12-16/h1-10,21-23,25,29H,11-15H2,(H,30,31);1-4,6-7,9-12,16,20-22,24,28H,5,8,13-14H2,(H,29,31);2-7,12,19,21-22,24,28H,8-11,14H2,1H3,(H,29,30);2-5,7,9,12,14,18-20,23,27H,6,8,10-11H2,1H3,(H,28,30);1-4,6,8,10,17,19-20,22,26H,5,7,9,11,13H2,(H,27,28);1-4,11-12,15,17-18,20,26H,5-8H2,(H,27,28)/t21-,22+,23-,25-;20-,21+,22-,24-;19-,21+,22-,24-;18-,19+,20-,23-;17-,19+,20-,22-;15-,17+,18-,20-/m000000/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 2393.94 g/mol, XLogP of 17.36, 32 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-cyanopyrimidin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-imidazol-1-ylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3-methyl-1H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2H-pyrrol-5-yl)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 158219318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).