(3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide

C168H191Cl5N30O19 — CID 158555943

IUPAC(3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H](C)N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)C[C@H]2C)cc1.Cc1cccc(N2CCN(C(=O)CN3C[C@H](C(=O)Nc4ccc(O)c(Cl)c4)[C@@H](c4ccccc4)C3)CC2)c1.O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCC(c3cccc4ccccc34)CC2)C1.O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)C1.O=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OCC)nc4)c3c2)C1
InChIInChI=1S/C36H39N9O4.C30H33ClN4O3.C28H30ClN3O3.C27H35ClN4O3.C24H27ClN6O3.C23H27ClN4O3/c1-4-49-31-12-9-27(20-37-31)33-29-19-28(10-11-30(29)40-41-33)39-35(47)36(48-3)15-18-44(22-36)21-32(46)45-16-13-25(14-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34;1-21-6-5-9-24(16-21)34-12-14-35(15-13-34)29(37)20-33-18-25(22-7-3-2-4-8-22)26(19-33)30(38)32-23-10-11-28(36)27(31)17-23;29-25-16-22(8-9-26(25)33)30-28(35)21-10-13-31(17-21)18-27(34)32-14-11-20(12-15-32)24-7-3-5-19-4-1-2-6-23(19)24;1-18-4-6-21(7-5-18)20(3)32-13-12-31(15-19(32)2)26(34)17-30-11-10-22(16-30)27(35)29-23-8-9-25(33)24(28)14-23;25-18-13-17(5-6-21(18)32)26-23(34)16-7-8-29(14-16)15-22(33)30-9-11-31(12-10-30)24-27-19-3-1-2-4-20(19)28-24;24-18-2-1-3-20(14-18)27-10-12-28(13-11-27)22(30)16-26-9-8-17(15-26)23(31)25-19-4-6-21(29)7-5-19/h5-13,19-20,23H,4,14-18,21-22H2,1-3H3,(H,39,47)(H,40,41);2-11,16-17,25-26,36H,12-15,18-20H2,1H3,(H,32,38);1-9,16,20-21,33H,10-15,17-18H2,(H,30,35);4-9,14,19-20,22,33H,10-13,15-17H2,1-3H3,(H,29,35);1-6,13,16,32H,7-12,14-15H2,(H,26,34)(H,27,28);1-7,14,17,29H,8-13,15-16H2,(H,25,31)/t36-;25-,26+;21-;19-,20-,22?;16-;17-/m011111/s1/i21D2;;;;;
InChIKeyHQHGMRJUQZSOBE-QHOBNODKSA-N
MW3113.84 g/mol
LogP22.48
Rot. Bonds37

About (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide

(3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide (PubChem CID 158555943) has the molecular formula C168H191Cl5N30O19 and a molecular weight of 3113.84 g/mol. Its IUPAC name is (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide
PubChem CID158555943
Molecular FormulaC168H191Cl5N30O19
Molecular Weight3113.84 g/mol
Exact Mass3109.35
IUPAC Name(3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide
SMILESCc1ccc([C@@H](C)N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)C[C@H]2C)cc1.Cc1cccc(N2CCN(C(=O)CN3C[C@H](C(=O)Nc4ccc(O)c(Cl)c4)[C@@H](c4ccccc4)C3)CC2)c1.O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCC(c3cccc4ccccc34)CC2)C1.O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)C1.O=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OCC)nc4)c3c2)C1
InChIInChI=1S/C36H39N9O4.C30H33ClN4O3.C28H30ClN3O3.C27H35ClN4O3.C24H27ClN6O3.C23H27ClN4O3/c1-4-49-31-12-9-27(20-37-31)33-29-19-28(10-11-30(29)40-41-33)39-35(47)36(48-3)15-18-44(22-36)21-32(46)45-16-13-25(14-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34;1-21-6-5-9-24(16-21)34-12-14-35(15-13-34)29(37)20-33-18-25(22-7-3-2-4-8-22)26(19-33)30(38)32-23-10-11-28(36)27(31)17-23;29-25-16-22(8-9-26(25)33)30-28(35)21-10-13-31(17-21)18-27(34)32-14-11-20(12-15-32)24-7-3-5-19-4-1-2-6-23(19)24;1-18-4-6-21(7-5-18)20(3)32-13-12-31(15-19(32)2)26(34)17-30-11-10-22(16-30)27(35)29-23-8-9-25(33)24(28)14-23;25-18-13-17(5-6-21(18)32)26-23(34)16-7-8-29(14-16)15-22(33)30-9-11-31(12-10-30)24-27-19-3-1-2-4-20(19)28-24;24-18-2-1-3-20(14-18)27-10-12-28(13-11-27)22(30)16-26-9-8-17(15-26)23(31)25-19-4-6-21(29)7-5-19/h5-13,19-20,23H,4,14-18,21-22H2,1-3H3,(H,39,47)(H,40,41);2-11,16-17,25-26,36H,12-15,18-20H2,1H3,(H,32,38);1-9,16,20-21,33H,10-15,17-18H2,(H,30,35);4-9,14,19-20,22,33H,10-13,15-17H2,1-3H3,(H,29,35);1-6,13,16,32H,7-12,14-15H2,(H,26,34)(H,27,28);1-7,14,17,29H,8-13,15-16H2,(H,25,31)/t36-;25-,26+;21-;19-,20-,22?;16-;17-/m011111/s1/i21D2;;;;;
InChIKeyHQHGMRJUQZSOBE-QHOBNODKSA-N
XLogP22.48
TPSA549.43 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003113.84
LogP ≤ 522.48
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide (CID 158555943) is (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide is Cc1ccc([C@@H](C)N2CCN(C(=O)CN3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)C[C@H]2C)cc1.Cc1cccc(N2CCN(C(=O)CN3C[C@H](C(=O)Nc4ccc(O)c(Cl)c4)[C@@H](c4ccccc4)C3)CC2)c1.O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCC(c3cccc4ccccc34)CC2)C1.O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3nc4ccccc4[nH]3)CC2)C1.O=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OCC)nc4)c3c2)C1.
What is the InChIKey of (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide?
The InChIKey is HQHGMRJUQZSOBE-QHOBNODKSA-N. The full InChI is InChI=1S/C36H39N9O4.C30H33ClN4O3.C28H30ClN3O3.C27H35ClN4O3.C24H27ClN6O3.C23H27ClN4O3/c1-4-49-31-12-9-27(20-37-31)33-29-19-28(10-11-30(29)40-41-33)39-35(47)36(48-3)15-18-44(22-36)21-32(46)45-16-13-25(14-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34;1-21-6-5-9-24(16-21)34-12-14-35(15-13-34)29(37)20-33-18-25(22-7-3-2-4-8-22)26(19-33)30(38)32-23-10-11-28(36)27(31)17-23;29-25-16-22(8-9-26(25)33)30-28(35)21-10-13-31(17-21)18-27(34)32-14-11-20(12-15-32)24-7-3-5-19-4-1-2-6-23(19)24;1-18-4-6-21(7-5-18)20(3)32-13-12-31(15-19(32)2)26(34)17-30-11-10-22(16-30)27(35)29-23-8-9-25(33)24(28)14-23;25-18-13-17(5-6-21(18)32)26-23(34)16-7-8-29(14-16)15-22(33)30-9-11-31(12-10-30)24-27-19-3-1-2-4-20(19)28-24;24-18-2-1-3-20(14-18)27-10-12-28(13-11-27)22(30)16-26-9-8-17(15-26)23(31)25-19-4-6-21(29)7-5-19/h5-13,19-20,23H,4,14-18,21-22H2,1-3H3,(H,39,47)(H,40,41);2-11,16-17,25-26,36H,12-15,18-20H2,1H3,(H,32,38);1-9,16,20-21,33H,10-15,17-18H2,(H,30,35);4-9,14,19-20,22,33H,10-13,15-17H2,1-3H3,(H,29,35);1-6,13,16,32H,7-12,14-15H2,(H,26,34)(H,27,28);1-7,14,17,29H,8-13,15-16H2,(H,25,31)/t36-;25-,26+;21-;19-,20-,22?;16-;17-/m011111/s1/i21D2;;;;;.
What are the key properties of (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide?
(3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide has a molecular weight of 3113.84 g/mol, XLogP of 22.48, 37 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide;N-(3-chloro-4-hydroxyphenyl)-1-[2-[(3R)-3-methyl-4-[(1R)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide;(3R,4S)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxamide;(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-(4-naphthalen-1-ylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxamide;(3R)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-hydroxyphenyl)pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide is sourced from PubChem (CID 158555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).