3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride

C60H65Cl5N10O5 — CID 158629591

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride
SMILESC1CCNC1.C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)N2CCCC2)cn1.C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)O)cn1.Cl
InChIInChI=1S/C30H31Cl2N5O2.C26H24Cl2N4O3.C4H9N.ClH/c1-30(39,28-11-7-23(18-34-28)29(38)36-12-2-3-13-36)20-35-14-15-37(26-10-4-21(17-33)16-25(26)32)27(19-35)22-5-8-24(31)9-6-22;1-26(35,24-9-5-19(14-30-24)25(33)34)16-31-10-11-32(22-8-2-17(13-29)12-21(22)28)23(15-31)18-3-6-20(27)7-4-18;1-2-4-5-3-1;/h4-11,16,18,27,39H,2-3,12-15,19-20H2,1H3;2-9,12,14,23,35H,10-11,15-16H2,1H3,(H,33,34);5H,1-4H2;1H/t27-,30+;23-,26+;;/m00../s1
InChIKeyKHWRDSGFYYYAFZ-WKCXOPSHSA-N
MW1183.51 g/mol
LogP10.79
Rot. Bonds12

About 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride (PubChem CID 158629591) has the molecular formula C60H65Cl5N10O5 and a molecular weight of 1183.51 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride
PubChem CID158629591
Molecular FormulaC60H65Cl5N10O5
Molecular Weight1183.51 g/mol
Exact Mass1180.36
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride
SMILESC1CCNC1.C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)N2CCCC2)cn1.C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)O)cn1.Cl
InChIInChI=1S/C30H31Cl2N5O2.C26H24Cl2N4O3.C4H9N.ClH/c1-30(39,28-11-7-23(18-34-28)29(38)36-12-2-3-13-36)20-35-14-15-37(26-10-4-21(17-33)16-25(26)32)27(19-35)22-5-8-24(31)9-6-22;1-26(35,24-9-5-19(14-30-24)25(33)34)16-31-10-11-32(22-8-2-17(13-29)12-21(22)28)23(15-31)18-3-6-20(27)7-4-18;1-2-4-5-3-1;/h4-11,16,18,27,39H,2-3,12-15,19-20H2,1H3;2-9,12,14,23,35H,10-11,15-16H2,1H3,(H,33,34);5H,1-4H2;1H/t27-,30+;23-,26+;;/m00../s1
InChIKeyKHWRDSGFYYYAFZ-WKCXOPSHSA-N
XLogP10.79
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.51
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride with MolForge

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Related Compounds

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile
CID 25165154
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide
CID 25165155
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide
CID 25165157
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 25165354
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-(2-hydroxyethyl)benzamide
CID 57662387
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-[2-chloro-4-(propylcarbamoyl)phenyl]piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide
CID 57662543
6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid
CID 59570630
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N-propylbenzamide
CID 89925000
6-[(2R)-1-[(3R)-4-[2-chloro-4-(ethylcarbamoyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N-propylpyridine-3-carboxamide
CID 89925040
tert-butyl 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylate
CID 123331947
6-[(1R)-2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-N-propylpyridine-3-carboxamide
CID 145544931
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;2,5-dichloro-4-methylpyridine;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
CID 157407417

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride (CID 158629591) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride is C1CCNC1.C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)N2CCCC2)cn1.C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(C(=O)O)cn1.Cl.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride?
The InChIKey is KHWRDSGFYYYAFZ-WKCXOPSHSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2.C26H24Cl2N4O3.C4H9N.ClH/c1-30(39,28-11-7-23(18-34-28)29(38)36-12-2-3-13-36)20-35-14-15-37(26-10-4-21(17-33)16-25(26)32)27(19-35)22-5-8-24(31)9-6-22;1-26(35,24-9-5-19(14-30-24)25(33)34)16-31-10-11-32(22-8-2-17(13-29)12-21(22)28)23(15-31)18-3-6-20(27)7-4-18;1-2-4-5-3-1;/h4-11,16,18,27,39H,2-3,12-15,19-20H2,1H3;2-9,12,14,23,35H,10-11,15-16H2,1H3,(H,33,34);5H,1-4H2;1H/t27-,30+;23-,26+;;/m00../s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride has a molecular weight of 1183.51 g/mol, XLogP of 10.79, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]propyl]piperazin-1-yl]benzonitrile;6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxylic acid;pyrrolidine;hydrochloride is sourced from PubChem (CID 158629591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).