(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C138H127Cl5F3N35O16 — CID 159856404

IUPAC(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESC=C(O)c1ccc(CC(=O)[C@H](CCC2CCN(C(C)=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc(C)n(C)n2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1n[nH]c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc12.CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cn2)n1
InChIInChI=1S/C30H33ClN6O4.C29H24ClN7O3.C27H22ClFN6O3.2C26H24ClFN8O3/c1-20(38)24-6-3-23(4-7-24)17-29(40)27(10-5-22-13-15-36(16-14-22)21(2)39)33-30(41)12-8-25-18-26(31)9-11-28(25)37-19-32-34-35-37;1-18(38)29-23-13-20(7-10-24(23)33-34-29)15-27(39)25(14-19-5-3-2-4-6-19)32-28(40)12-8-21-16-22(30)9-11-26(21)37-17-31-35-36-37;1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29;1-15-10-19(32-35(15)3)11-22(24(38)12-18-5-4-17(13-29-18)16(2)37)31-25(39)9-6-20-23(36-14-30-33-34-36)8-7-21(27)26(20)28;1-3-35-11-10-19(32-35)12-22(24(38)13-18-5-4-17(14-29-18)16(2)37)31-25(39)9-6-20-23(36-15-30-33-34-36)8-7-21(27)26(20)28/h3-4,6-9,11-12,18-19,22,27,38H,1,5,10,13-17H2,2H3,(H,33,41);2-13,16-17,25H,14-15H2,1H3,(H,32,40)(H,33,34);2-12,15-16,23H,13-14H2,1H3,(H,32,38);4-10,13-14,22H,11-12H2,1-3H3,(H,31,39);4-11,14-15,22H,3,12-13H2,1-2H3,(H,31,39)/b2*12-8+;12-9+;2*9-6+/t27-;25-;23-;2*22-/m00000/s1
InChIKeyNQOXZNVSHRRCDL-YTVNVSLPSA-N
MW2766.02 g/mol
LogP17.21
Rot. Bonds52

About (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 159856404) has the molecular formula C138H127Cl5F3N35O16 and a molecular weight of 2766.02 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID159856404
Molecular FormulaC138H127Cl5F3N35O16
Molecular Weight2766.02 g/mol
Exact Mass2761.86
IUPAC Name(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESC=C(O)c1ccc(CC(=O)[C@H](CCC2CCN(C(C)=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc(C)n(C)n2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1n[nH]c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc12.CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cn2)n1
InChIInChI=1S/C30H33ClN6O4.C29H24ClN7O3.C27H22ClFN6O3.2C26H24ClFN8O3/c1-20(38)24-6-3-23(4-7-24)17-29(40)27(10-5-22-13-15-36(16-14-22)21(2)39)33-30(41)12-8-25-18-26(31)9-11-28(25)37-19-32-34-35-37;1-18(38)29-23-13-20(7-10-24(23)33-34-29)15-27(39)25(14-19-5-3-2-4-6-19)32-28(40)12-8-21-16-22(30)9-11-26(21)37-17-31-35-36-37;1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29;1-15-10-19(32-35(15)3)11-22(24(38)12-18-5-4-17(13-29-18)16(2)37)31-25(39)9-6-20-23(36-14-30-33-34-36)8-7-21(27)26(20)28;1-3-35-11-10-19(32-35)12-22(24(38)13-18-5-4-17(14-29-18)16(2)37)31-25(39)9-6-20-23(36-15-30-33-34-36)8-7-21(27)26(20)28/h3-4,6-9,11-12,18-19,22,27,38H,1,5,10,13-17H2,2H3,(H,33,41);2-13,16-17,25H,14-15H2,1H3,(H,32,40)(H,33,34);2-12,15-16,23H,13-14H2,1H3,(H,32,38);4-10,13-14,22H,11-12H2,1-3H3,(H,31,39);4-11,14-15,22H,3,12-13H2,1-2H3,(H,31,39)/b2*12-8+;12-9+;2*9-6+/t27-;25-;23-;2*22-/m00000/s1
InChIKeyNQOXZNVSHRRCDL-YTVNVSLPSA-N
XLogP17.21
TPSA660.66 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds52
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002766.02
LogP ≤ 517.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methyl-2H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methyl-2H-indazol-3-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]butan-2-yl]prop-2-enamide;(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(7-methyl-1,2-benzoxazol-3-yl)-3-phenylpropanamide
CID 157363492
3-acetyl-N-benzyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indole-5-carboxamide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-(cyclopropylmethyl)indole-5-carboxamide;2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-N-(pyridin-2-ylmethyl)indole-3,5-dicarboxamide
CID 157788669
[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-cyclopropylmethanone;[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-pyridin-3-ylmethanone;4-[(1R)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-methylphenyl)piperidine-1-carboxamide;1-[(1R,5S)-3-[3-(5-chloro-1H-indazol-7-yl)-2-methylbutan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]ethanone;methyl 4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
CID 158670991
2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide;3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2S)-4-hydroxybutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]indazole-3-carboxamide
CID 159840368
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-6-yl]-3,3-difluoropiperidine-1-carboxamide;3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(dimethylamino)pyrimidin-5-yl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(pyridin-3-ylcarbamoylamino)indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(pyrimidin-5-ylcarbamoylamino)indazole-3-carboxamide
CID 160765053
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]-3,3-difluoropiperidine-1-carboxamide;N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]morpholine-4-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(dimethylamino)pyrimidin-5-yl]indazole-3-carboxamide;1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-5-(pyridin-3-ylcarbamoylamino)indazole-3-carboxamide
CID 161080538
CID 161226870
CID 161226870
4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(3-cyanophenyl)piperidine-1-carboxamide;4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(3-fluorophenyl)piperidine-1-carboxamide;4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-(4-methylphenyl)piperidine-1-carboxamide;[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-[6-(1,1-difluoroethyl)-3-pyridinyl]methanone;[4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 162170497
(E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one
CID 157050717
3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-[4-(1-hydroxyethenyl)phenyl]-4-phenylbutan-2-one;3-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-(4-fluorophenyl)-1-(4-methylphenyl)butan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(1H-indol-5-yl)-4-phenylbutan-2-one;3-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-1-(4-methylphenyl)-4-phenylbutan-2-one
CID 157263971
4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
CID 157264221
(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-[4-(dimethylamino)cyclohexyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[1-[2-(4-acetylphenyl)acetyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;benzyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]indazole-1-carboxylate;methyl 2-[4-[1-[2-(4-acetylphenyl)acetyl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]cyclohexyl]acetate
CID 157314531

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 159856404) is (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is C=C(O)c1ccc(CC(=O)[C@H](CCC2CCN(C(C)=O)CC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc(C)n(C)n2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1n[nH]c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc12.CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cn2)n1.
What is the InChIKey of (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is NQOXZNVSHRRCDL-YTVNVSLPSA-N. The full InChI is InChI=1S/C30H33ClN6O4.C29H24ClN7O3.C27H22ClFN6O3.2C26H24ClFN8O3/c1-20(38)24-6-3-23(4-7-24)17-29(40)27(10-5-22-13-15-36(16-14-22)21(2)39)33-30(41)12-8-25-18-26(31)9-11-28(25)37-19-32-34-35-37;1-18(38)29-23-13-20(7-10-24(23)33-34-29)15-27(39)25(14-19-5-3-2-4-6-19)32-28(40)12-8-21-16-22(30)9-11-26(21)37-17-31-35-36-37;1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29;1-15-10-19(32-35(15)3)11-22(24(38)12-18-5-4-17(13-29-18)16(2)37)31-25(39)9-6-20-23(36-14-30-33-34-36)8-7-21(27)26(20)28;1-3-35-11-10-19(32-35)12-22(24(38)13-18-5-4-17(14-29-18)16(2)37)31-25(39)9-6-20-23(36-15-30-33-34-36)8-7-21(27)26(20)28/h3-4,6-9,11-12,18-19,22,27,38H,1,5,10,13-17H2,2H3,(H,33,41);2-13,16-17,25H,14-15H2,1H3,(H,32,40)(H,33,34);2-12,15-16,23H,13-14H2,1H3,(H,32,38);4-10,13-14,22H,11-12H2,1-3H3,(H,31,39);4-11,14-15,22H,3,12-13H2,1-2H3,(H,31,39)/b2*12-8+;12-9+;2*9-6+/t27-;25-;23-;2*22-/m00000/s1.
What are the key properties of (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 2766.02 g/mol, XLogP of 17.21, 52 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).