1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

C224H281Cl7F6N38O38 — CID 163922427

IUPAC1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(C5(C(=O)O)CCOCC5)cc4C(F)(F)F)CC3C2)n1.CC(=O)c1ccn(C(=O)N2CCC(N(Cc3cccc(C)c3)CC(C)(C)O)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C)c4)C[C@H]3C2)n1
InChIInChI=1S/C26H29F3N4O5.C24H30ClN3O5.C23H26ClF3N4O2.C23H32N4O3.3C22H29ClN4O4.2C21H27ClN4O4.C20H23N3O3/c1-16(34)22-4-7-33(30-22)24(37)32-14-18-12-31(13-19(18)15-32)11-17-2-3-20(10-21(17)26(27,28)29)25(23(35)36)5-8-38-9-6-25;1-15(29)20-7-8-28(26-20)23(30)27-11-17-9-19(10-18(17)12-27)32-13-16-5-4-6-21(22(16)25)33-14-24(2,3)31;1-16(32)20-4-9-31(28-20)21(33)30-12-7-22(8-13-30)5-10-29(11-6-22)15-17-14-18(24)2-3-19(17)23(25,26)27;1-17-6-5-7-19(14-17)15-26(16-23(3,4)30)20-8-11-25(12-9-20)22(29)27-13-10-21(24-27)18(2)28;3*1-15-12-25(10-11-26(15)21(29)27-9-8-18(24-27)16(2)28)13-17-6-5-7-19(20(17)23)31-14-22(3,4)30;2*1-15(27)17-7-8-26(23-17)20(28)25-11-9-24(10-12-25)13-16-5-4-6-18(19(16)22)30-14-21(2,3)29;1-13-4-3-5-17(8-13)26-18-9-15-11-22(12-16(15)10-18)20(25)23-7-6-19(21-23)14(2)24/h2-4,7,10,18-19H,5-6,8-9,11-15H2,1H3,(H,35,36);4-8,17-19,31H,9-14H2,1-3H3;2-4,9,14H,5-8,10-13,15H2,1H3;5-7,10,13-14,20,30H,8-9,11-12,15-16H2,1-4H3;3*5-9,15,30H,10-14H2,1-4H3;2*4-8,29H,9-14H2,1-3H3;3-8,15-16,18H,9-12H2,1-2H3/t;17-,18+,19?;;;3*15-;;;15-,16+,18?/m....110.../s1
InChIKeyRBOHUDDLJGCLFT-RQIOPCALSA-N
MW4476.10 g/mol
LogP32.95
Rot. Bonds54

About 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163922427) has the molecular formula C224H281Cl7F6N38O38 and a molecular weight of 4476.10 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID163922427
Molecular FormulaC224H281Cl7F6N38O38
Molecular Weight4476.10 g/mol
Exact Mass4469.89
IUPAC Name1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(C5(C(=O)O)CCOCC5)cc4C(F)(F)F)CC3C2)n1.CC(=O)c1ccn(C(=O)N2CCC(N(Cc3cccc(C)c3)CC(C)(C)O)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C)c4)C[C@H]3C2)n1
InChIInChI=1S/C26H29F3N4O5.C24H30ClN3O5.C23H26ClF3N4O2.C23H32N4O3.3C22H29ClN4O4.2C21H27ClN4O4.C20H23N3O3/c1-16(34)22-4-7-33(30-22)24(37)32-14-18-12-31(13-19(18)15-32)11-17-2-3-20(10-21(17)26(27,28)29)25(23(35)36)5-8-38-9-6-25;1-15(29)20-7-8-28(26-20)23(30)27-11-17-9-19(10-18(17)12-27)32-13-16-5-4-6-21(22(16)25)33-14-24(2,3)31;1-16(32)20-4-9-31(28-20)21(33)30-12-7-22(8-13-30)5-10-29(11-6-22)15-17-14-18(24)2-3-19(17)23(25,26)27;1-17-6-5-7-19(14-17)15-26(16-23(3,4)30)20-8-11-25(12-9-20)22(29)27-13-10-21(24-27)18(2)28;3*1-15-12-25(10-11-26(15)21(29)27-9-8-18(24-27)16(2)28)13-17-6-5-7-19(20(17)23)31-14-22(3,4)30;2*1-15(27)17-7-8-26(23-17)20(28)25-11-9-24(10-12-25)13-16-5-4-6-18(19(16)22)30-14-21(2,3)29;1-13-4-3-5-17(8-13)26-18-9-15-11-22(12-16(15)10-18)20(25)23-7-6-19(21-23)14(2)24/h2-4,7,10,18-19H,5-6,8-9,11-15H2,1H3,(H,35,36);4-8,17-19,31H,9-14H2,1-3H3;2-4,9,14H,5-8,10-13,15H2,1H3;5-7,10,13-14,20,30H,8-9,11-12,15-16H2,1-4H3;3*5-9,15,30H,10-14H2,1-4H3;2*4-8,29H,9-14H2,1-3H3;3-8,15-16,18H,9-12H2,1-2H3/t;17-,18+,19?;;;3*15-;;;15-,16+,18?/m....110.../s1
InChIKeyRBOHUDDLJGCLFT-RQIOPCALSA-N
XLogP32.95
TPSA839.90 Ų
H-Bond Donors8
H-Bond Acceptors65
Rotatable Bonds54
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004476.10
LogP ≤ 532.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1065

Analyze 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone 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 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163922427) is 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CC3CN(Cc4ccc(C5(C(=O)O)CCOCC5)cc4C(F)(F)F)CC3C2)n1.CC(=O)c1ccn(C(=O)N2CCC(N(Cc3cccc(C)c3)CC(C)(C)O)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)CC3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(OCC(C)(C)O)c3Cl)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(OCC(C)(C)O)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C)c4)C[C@H]3C2)n1.
What is the InChIKey of 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is RBOHUDDLJGCLFT-RQIOPCALSA-N. The full InChI is InChI=1S/C26H29F3N4O5.C24H30ClN3O5.C23H26ClF3N4O2.C23H32N4O3.3C22H29ClN4O4.2C21H27ClN4O4.C20H23N3O3/c1-16(34)22-4-7-33(30-22)24(37)32-14-18-12-31(13-19(18)15-32)11-17-2-3-20(10-21(17)26(27,28)29)25(23(35)36)5-8-38-9-6-25;1-15(29)20-7-8-28(26-20)23(30)27-11-17-9-19(10-18(17)12-27)32-13-16-5-4-6-21(22(16)25)33-14-24(2,3)31;1-16(32)20-4-9-31(28-20)21(33)30-12-7-22(8-13-30)5-10-29(11-6-22)15-17-14-18(24)2-3-19(17)23(25,26)27;1-17-6-5-7-19(14-17)15-26(16-23(3,4)30)20-8-11-25(12-9-20)22(29)27-13-10-21(24-27)18(2)28;3*1-15-12-25(10-11-26(15)21(29)27-9-8-18(24-27)16(2)28)13-17-6-5-7-19(20(17)23)31-14-22(3,4)30;2*1-15(27)17-7-8-26(23-17)20(28)25-11-9-24(10-12-25)13-16-5-4-6-18(19(16)22)30-14-21(2,3)29;1-13-4-3-5-17(8-13)26-18-9-15-11-22(12-16(15)10-18)20(25)23-7-6-19(21-23)14(2)24/h2-4,7,10,18-19H,5-6,8-9,11-15H2,1H3,(H,35,36);4-8,17-19,31H,9-14H2,1-3H3;2-4,9,14H,5-8,10-13,15H2,1H3;5-7,10,13-14,20,30H,8-9,11-12,15-16H2,1-4H3;3*5-9,15,30H,10-14H2,1-4H3;2*4-8,29H,9-14H2,1-3H3;3-8,15-16,18H,9-12H2,1-2H3/t;17-,18+,19?;;;3*15-;;;15-,16+,18?/m....110.../s1.
What are the key properties of 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 4476.10 g/mol, XLogP of 32.95, 54 rotatable bonds, 8 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-5-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[4-[[5-(3-acetylpyrazole-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2R)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);bis(1-[1-[4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[9-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163922427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).