1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione

C167H161ClN26O22 — CID 158516971

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnn(C)c2)cc1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c(-c2cccnc2)c1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cccnc2)cc1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1Cl.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(C2C=CC=N2)cc1.Cc1cc(-n2cccn2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.Cc1noc(C)c1-c1ccc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cn1
InChIInChI=1S/C25H23N3O3.C24H24N4O4.2C24H24N4O3.C24H23N3O3.C23H21ClN4O3.C23H22N4O3/c1-18-17-27(24(30)21-6-3-2-4-7-21)14-15-28(18)25(31)23(29)20-11-9-19(10-12-20)22-8-5-13-26-16-22;1-15-14-27(23(30)18-7-5-4-6-8-18)11-12-28(15)24(31)22(29)19-9-10-20(25-13-19)21-16(2)26-32-17(21)3;1-17-15-20(28-12-6-11-25-28)9-10-21(17)22(29)24(31)27-14-13-26(16-18(27)2)23(30)19-7-4-3-5-8-19;1-17-15-27(23(30)20-6-4-3-5-7-20)12-13-28(17)24(31)22(29)19-10-8-18(9-11-19)21-14-25-26(2)16-21;1-17-16-26(23(29)20-6-3-2-4-7-20)14-15-27(17)24(30)22(28)19-11-9-18(10-12-19)21-8-5-13-25-21;1-15-14-27(22(30)16-5-3-2-4-6-16)11-12-28(15)23(31)21(29)18-8-7-17(13-19(18)24)20-9-10-25-26-20;1-16-15-26(22(29)17-6-3-2-4-7-17)10-11-27(16)23(30)21(28)19-12-20(25-14-19)18-8-5-9-24-13-18/h2-13,16,18H,14-15,17H2,1H3;4-10,13,15H,11-12,14H2,1-3H3;3-12,15,18H,13-14,16H2,1-2H3;3-11,14,16-17H,12-13,15H2,1-2H3;2-13,17,21H,14-16H2,1H3;2-10,13,15H,11-12,14H2,1H3,(H,25,26);2-9,12-14,16,25H,10-11,15H2,1H3/t18-;15-;18-;;17-,21?;15-;16-/m111.111/s1
InChIKeyHLTANDSWZDRFGF-YXOOMKGNSA-N
MW2919.74 g/mol
LogP20.44
Rot. Bonds28

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione (PubChem CID 158516971) has the molecular formula C167H161ClN26O22 and a molecular weight of 2919.74 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione
PubChem CID158516971
Molecular FormulaC167H161ClN26O22
Molecular Weight2919.74 g/mol
Exact Mass2917.20
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnn(C)c2)cc1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c(-c2cccnc2)c1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cccnc2)cc1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1Cl.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(C2C=CC=N2)cc1.Cc1cc(-n2cccn2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.Cc1noc(C)c1-c1ccc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cn1
InChIInChI=1S/C25H23N3O3.C24H24N4O4.2C24H24N4O3.C24H23N3O3.C23H21ClN4O3.C23H22N4O3/c1-18-17-27(24(30)21-6-3-2-4-7-21)14-15-28(18)25(31)23(29)20-11-9-19(10-12-20)22-8-5-13-26-16-22;1-15-14-27(23(30)18-7-5-4-6-8-18)11-12-28(15)24(31)22(29)19-9-10-20(25-13-19)21-16(2)26-32-17(21)3;1-17-15-20(28-12-6-11-25-28)9-10-21(17)22(29)24(31)27-14-13-26(16-18(27)2)23(30)19-7-4-3-5-8-19;1-17-15-27(23(30)20-6-4-3-5-7-20)12-13-28(17)24(31)22(29)19-10-8-18(9-11-19)21-14-25-26(2)16-21;1-17-16-26(23(29)20-6-3-2-4-7-20)14-15-27(17)24(30)22(28)19-11-9-18(10-12-19)21-8-5-13-25-21;1-15-14-27(22(30)16-5-3-2-4-6-16)11-12-28(15)23(31)21(29)18-8-7-17(13-19(18)24)20-9-10-25-26-20;1-16-15-26(22(29)17-6-3-2-4-7-17)10-11-27(16)23(30)21(28)19-12-20(25-14-19)18-8-5-9-24-13-18/h2-13,16,18H,14-15,17H2,1H3;4-10,13,15H,11-12,14H2,1-3H3;3-12,15,18H,13-14,16H2,1-2H3;3-11,14,16-17H,12-13,15H2,1-2H3;2-13,17,21H,14-16H2,1H3;2-10,13,15H,11-12,14H2,1H3,(H,25,26);2-9,12-14,16,25H,10-11,15H2,1H3/t18-;15-;18-;;17-,21?;15-;16-/m111.111/s1
InChIKeyHLTANDSWZDRFGF-YXOOMKGNSA-N
XLogP20.44
TPSA561.00 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002919.74
LogP ≤ 520.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione with MolForge

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Related Compounds

N-[2-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-ylpyridine-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[2-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-ylpyridine-3-carboxamide;methane
CID 159315096
N-[2-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyridin-2-ylpyridine-3-carboxamide;N-[2-[2,4-bis(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[2,4-bis(trifluoromethyl)phenyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[2-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazol-2-ium-4-yl]-5-pyridin-2-ylpyridine-3-carboxamide;methane
CID 161162818
2-[(3S,4R)-1-[(5-chloro-3H-inden-1-yl)methyl]-4-methylpyrrolidin-3-yl]-1-(5-cyclopropyl-1,2-oxazol-3-yl)ethanone;5-cyclopropyl-N-[(3S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;5-cyclopropyl-N-[(3S,4S)-4-methyl-1-[3-(2-oxopropyl)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;5-cyclopropyl-N-[(3S,4S)-4-methyl-1-(1-phenylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;5-cyclopropyl-N-[(3S,4S)-4-methyl-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;5-cyclopropyl-N-[(3S,4S)-4-methyl-1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 157616976
CID 157805048
CID 157805048
N-[3-chloro-4-[5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-pyridinyl]phenyl]-N-methylpropanamide;N-[3-chloro-4-[6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-pyridinyl]phenyl]-N-methylpropanamide;N-[2-chloro-4-[4-[2-(1H-pyrazol-5-yl)acetyl]phenyl]phenyl]-N-methylpropanamide;N-[2-fluoro-4-[4-[2-(1H-pyrazol-5-yl)acetyl]phenyl]phenyl]-N-methylpropanamide
CID 167695165

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione (CID 158516971) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnn(C)c2)cc1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c(-c2cccnc2)c1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cccnc2)cc1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)cc1Cl.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(C2C=CC=N2)cc1.Cc1cc(-n2cccn2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.Cc1noc(C)c1-c1ccc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)cn1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione?
The InChIKey is HLTANDSWZDRFGF-YXOOMKGNSA-N. The full InChI is InChI=1S/C25H23N3O3.C24H24N4O4.2C24H24N4O3.C24H23N3O3.C23H21ClN4O3.C23H22N4O3/c1-18-17-27(24(30)21-6-3-2-4-7-21)14-15-28(18)25(31)23(29)20-11-9-19(10-12-20)22-8-5-13-26-16-22;1-15-14-27(23(30)18-7-5-4-6-8-18)11-12-28(15)24(31)22(29)19-9-10-20(25-13-19)21-16(2)26-32-17(21)3;1-17-15-20(28-12-6-11-25-28)9-10-21(17)22(29)24(31)27-14-13-26(16-18(27)2)23(30)19-7-4-3-5-8-19;1-17-15-27(23(30)20-6-4-3-5-7-20)12-13-28(17)24(31)22(29)19-10-8-18(9-11-19)21-14-25-26(2)16-21;1-17-16-26(23(29)20-6-3-2-4-7-20)14-15-27(17)24(30)22(28)19-11-9-18(10-12-19)21-8-5-13-25-21;1-15-14-27(22(30)16-5-3-2-4-6-16)11-12-28(15)23(31)21(29)18-8-7-17(13-19(18)24)20-9-10-25-26-20;1-16-15-26(22(29)17-6-3-2-4-7-17)10-11-27(16)23(30)21(28)19-12-20(25-14-19)18-8-5-9-24-13-18/h2-13,16,18H,14-15,17H2,1H3;4-10,13,15H,11-12,14H2,1-3H3;3-12,15,18H,13-14,16H2,1-2H3;3-11,14,16-17H,12-13,15H2,1-2H3;2-13,17,21H,14-16H2,1H3;2-10,13,15H,11-12,14H2,1H3,(H,25,26);2-9,12-14,16,25H,10-11,15H2,1H3/t18-;15-;18-;;17-,21?;15-;16-/m111.111/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione has a molecular weight of 2919.74 g/mol, XLogP of 20.44, 28 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-chloro-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-methyl-4-pyrazol-1-ylphenyl)ethane-1,2-dione;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-pyridin-3-ylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(5-pyridin-3-yl-1H-pyrrol-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2H-pyrrol-2-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 158516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).