2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide

C152H179ClF8N22O10 — CID 158005474

IUPAC2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide
SMILESCc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccncc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1ccc(CC(=O)N2CCC(C(NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)cc1Cl
InChIInChI=1S/3C31H36F2N4O2.C30H35F2N5O2.C29H36ClN5O2/c3*1-19-16-20(17-26(32)29(19)33)6-11-28(38)37-14-12-22(13-15-37)30(31(34)39)36-23-9-7-21(8-10-23)25-18-35-27-5-3-2-4-24(25)27;1-18-14-19(15-25(31)28(18)32)2-7-27(38)37-12-9-21(10-13-37)29(30(33)39)36-22-5-3-20(4-6-22)23-17-35-26-8-11-34-16-24(23)26;1-18-4-5-19(15-24(18)30)16-26(36)35-13-10-21(11-14-35)27(29(31)37)34-22-8-6-20(7-9-22)23-17-33-25-3-2-12-32-28(23)25/h3*2-6,11,16-18,21-23,30,35-36H,7-10,12-15H2,1H3,(H2,34,39);2,7-8,11,14-17,20-22,29,35-36H,3-6,9-10,12-13H2,1H3,(H2,33,39);2-5,12,15,17,20-22,27,33-34H,6-11,13-14,16H2,1H3,(H2,31,37)/b3*11-6+;7-2+;
InChIKeyFEFXDSLFMIJZNI-CGYDFRBPSA-N
MW2661.68 g/mol
LogP24.58
Rot. Bonds35

About 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide

2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide (PubChem CID 158005474) has the molecular formula C152H179ClF8N22O10 and a molecular weight of 2661.68 g/mol. Its IUPAC name is 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide.

Molecular Properties

Compound Name2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide
PubChem CID158005474
Molecular FormulaC152H179ClF8N22O10
Molecular Weight2661.68 g/mol
Exact Mass2659.37
IUPAC Name2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide
SMILESCc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccncc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1ccc(CC(=O)N2CCC(C(NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)cc1Cl
InChIInChI=1S/3C31H36F2N4O2.C30H35F2N5O2.C29H36ClN5O2/c3*1-19-16-20(17-26(32)29(19)33)6-11-28(38)37-14-12-22(13-15-37)30(31(34)39)36-23-9-7-21(8-10-23)25-18-35-27-5-3-2-4-24(25)27;1-18-14-19(15-25(31)28(18)32)2-7-27(38)37-12-9-21(10-13-37)29(30(33)39)36-22-5-3-20(4-6-22)23-17-35-26-8-11-34-16-24(23)26;1-18-4-5-19(15-24(18)30)16-26(36)35-13-10-21(11-14-35)27(29(31)37)34-22-8-6-20(7-9-22)23-17-33-25-3-2-12-32-28(23)25/h3*2-6,11,16-18,21-23,30,35-36H,7-10,12-15H2,1H3,(H2,34,39);2,7-8,11,14-17,20-22,29,35-36H,3-6,9-10,12-13H2,1H3,(H2,33,39);2-5,12,15,17,20-22,27,33-34H,6-11,13-14,16H2,1H3,(H2,31,37)/b3*11-6+;7-2+;
InChIKeyFEFXDSLFMIJZNI-CGYDFRBPSA-N
XLogP24.58
TPSA481.88 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002661.68
LogP ≤ 524.58
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide?
The IUPAC name of 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide (CID 158005474) is 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide.
What is the SMILES notation for 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide?
The canonical SMILES for 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide is Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1cc(/C=C/C(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccncc45)CC3)C(N)=O)CC2)cc(F)c1F.Cc1ccc(CC(=O)N2CCC(C(NC3CCC(c4c[nH]c5cccnc45)CC3)C(N)=O)CC2)cc1Cl.
What is the InChIKey of 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide?
The InChIKey is FEFXDSLFMIJZNI-CGYDFRBPSA-N. The full InChI is InChI=1S/3C31H36F2N4O2.C30H35F2N5O2.C29H36ClN5O2/c3*1-19-16-20(17-26(32)29(19)33)6-11-28(38)37-14-12-22(13-15-37)30(31(34)39)36-23-9-7-21(8-10-23)25-18-35-27-5-3-2-4-24(25)27;1-18-14-19(15-25(31)28(18)32)2-7-27(38)37-12-9-21(10-13-37)29(30(33)39)36-22-5-3-20(4-6-22)23-17-35-26-8-11-34-16-24(23)26;1-18-4-5-19(15-24(18)30)16-26(36)35-13-10-21(11-14-35)27(29(31)37)34-22-8-6-20(7-9-22)23-17-33-25-3-2-12-32-28(23)25/h3*2-6,11,16-18,21-23,30,35-36H,7-10,12-15H2,1H3,(H2,34,39);2,7-8,11,14-17,20-22,29,35-36H,3-6,9-10,12-13H2,1H3,(H2,33,39);2-5,12,15,17,20-22,27,33-34H,6-11,13-14,16H2,1H3,(H2,31,37)/b3*11-6+;7-2+;.
What are the key properties of 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide?
2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide has a molecular weight of 2661.68 g/mol, XLogP of 24.58, 35 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chloro-4-methylphenyl)acetyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]acetamide;tris(2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide);2-[1-[(E)-3-(3,4-difluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)cyclohexyl]amino]acetamide is sourced from PubChem (CID 158005474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).