2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide

C35H34F3N5O2 — CID 162615839

About 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide

2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (PubChem CID 162615839) has the molecular formula C35H34F3N5O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
• PubChem CID: 162615839
• Molecular Formula: C35H34F3N5O2
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
• SMILES: Cc1ccc(Oc2cc(-c3ccccc3)nc3[nH]ccc23)cc1C(=O)NCc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H34F3N5O2/c1-23-8-11-27(45-32-20-31(25-6-4-3-5-7-25)41-33-28(32)12-13-39-33)19-29(23)34(44)40-21-24-9-10-26(30(18-24)35(36,37)38)22-43-16-14-42(2)15-17-43/h3-13,18-20H,14-17,21-22H2,1-2H3,(H,39,41)(H,40,44)
• InChIKey: BYMKFYJPCXHNKZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?

The IUPAC name of 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (CID 162615839) is 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide.

What is the SMILES notation for 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?

The canonical SMILES for 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is Cc1ccc(Oc2cc(-c3ccccc3)nc3[nH]ccc23)cc1C(=O)NCc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?

The InChIKey is BYMKFYJPCXHNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O2/c1-23-8-11-27(45-32-20-31(25-6-4-3-5-7-25)41-33-28(32)12-13-39-33)19-29(23)34(44)40-21-24-9-10-26(30(18-24)35(36,37)38)22-43-16-14-42(2)15-17-43/h3-13,18-20H,14-17,21-22H2,1-2H3,(H,39,41)(H,40,44).

What are the key properties of 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?

2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide has a molecular weight of 613.68 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methyl]-5-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is sourced from PubChem (CID 162615839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).