1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone

C118H117ClF6N14O8 — CID 162221350

About 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone

1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone (PubChem CID 162221350) has the molecular formula C118H117ClF6N14O8 and a molecular weight of 2008.76 g/mol. Its IUPAC name is 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone
• PubChem CID: 162221350
• Molecular Formula: C118H117ClF6N14O8
• Molecular Weight: 2008.76 g/mol
• Exact Mass: 2006.88
• IUPAC Name: 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone
• SMILES: CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Cl)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.Cc1cccc(CC(=O)c2ccc(C)c(Oc3ccnc4[nH]ccc34)c2)c1.Cc1cccc(NC(=O)c2ccc(C)c(Oc3cc(Cc4ccc(N5CCN(C)CC5)cc4)nc4c3C=CC4)c2)c1
• InChI: InChI=1S/C35H36N4O2.C30H30ClF3N4O2.C30H31F3N4O2.C23H20N2O2/c1-24-6-4-7-28(20-24)37-35(40)27-13-10-25(2)33(22-27)41-34-23-29(36-32-9-5-8-31(32)34)21-26-11-14-30(15-12-26)39-18-16-38(3)17-19-39;1-3-37-10-12-38(13-11-37)18-22-7-5-20(14-24(22)30(32,33)34)15-25(39)21-6-4-19(2)26(16-21)40-27-17-28(31)36-29-23(27)8-9-35-29;1-3-36-12-14-37(15-13-36)19-23-7-5-21(16-25(23)30(31,32)33)17-26(38)22-6-4-20(2)28(18-22)39-27-9-11-35-29-24(27)8-10-34-29;1-15-4-3-5-17(12-15)13-20(26)18-7-6-16(2)22(14-18)27-21-9-11-25-23-19(21)8-10-24-23/h4-8,10-15,20,22-23H,9,16-19,21H2,1-3H3,(H,37,40);4-9,14,16-17H,3,10-13,15,18H2,1-2H3,(H,35,36);4-11,16,18H,3,12-15,17,19H2,1-2H3,(H,34,35);3-12,14H,13H2,1-2H3,(H,24,25)
• InChIKey: ZUDYREBGVASJTJ-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 235.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.76
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone?

The IUPAC name of 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone (CID 162221350) is 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone.

What is the SMILES notation for 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone?

The canonical SMILES for 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone is CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4cc(Cl)nc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.Cc1cccc(CC(=O)c2ccc(C)c(Oc3ccnc4[nH]ccc34)c2)c1.Cc1cccc(NC(=O)c2ccc(C)c(Oc3cc(Cc4ccc(N5CCN(C)CC5)cc4)nc4c3C=CC4)c2)c1.

What is the InChIKey of 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone?

The InChIKey is ZUDYREBGVASJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2.C30H30ClF3N4O2.C30H31F3N4O2.C23H20N2O2/c1-24-6-4-7-28(20-24)37-35(40)27-13-10-25(2)33(22-27)41-34-23-29(36-32-9-5-8-31(32)34)21-26-11-14-30(15-12-26)39-18-16-38(3)17-19-39;1-3-37-10-12-38(13-11-37)18-22-7-5-20(14-24(22)30(32,33)34)15-25(39)21-6-4-19(2)26(16-21)40-27-17-28(31)36-29-23(27)8-9-35-29;1-3-36-12-14-37(15-13-36)19-23-7-5-21(16-25(23)30(31,32)33)17-26(38)22-6-4-20(2)28(18-22)39-27-9-11-35-29-24(27)8-10-34-29;1-15-4-3-5-17(12-15)13-20(26)18-7-6-16(2)22(14-18)27-21-9-11-25-23-19(21)8-10-24-23/h4-8,10-15,20,22-23H,9,16-19,21H2,1-3H3,(H,37,40);4-9,14,16-17H,3,10-13,15,18H2,1-2H3,(H,35,36);4-11,16,18H,3,12-15,17,19H2,1-2H3,(H,34,35);3-12,14H,13H2,1-2H3,(H,24,25).

What are the key properties of 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone?

1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone has a molecular weight of 2008.76 g/mol, XLogP of 25.20, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone is sourced from PubChem (CID 162221350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).