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

C33H31F3N6O2 — CID 146555732

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

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (PubChem CID 146555732) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-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]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
• PubChem CID: 146555732
• Molecular Formula: C33H31F3N6O2
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide
• SMILES: Cc1ccc(Oc2cc(-c3cccnc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H31F3N6O2/c1-21-5-8-25(44-30-18-29(22-4-3-10-37-19-22)40-31-26(30)9-11-38-31)17-27(21)32(43)39-24-7-6-23(28(16-24)33(34,35)36)20-42-14-12-41(2)13-15-42/h3-11,16-19H,12-15,20H2,1-2H3,(H,38,40)(H,39,43)
• InChIKey: CCTFZJWROAWJHO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-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]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide (CID 146555732) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-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]-5-[(6-pyridin-3-yl-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]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is Cc1ccc(Oc2cc(-c3cccnc3)nc3[nH]ccc23)cc1C(=O)Nc1ccc(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]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide?

The InChIKey is CCTFZJWROAWJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-21-5-8-25(44-30-18-29(22-4-3-10-37-19-22)40-31-26(30)9-11-38-31)17-27(21)32(43)39-24-7-6-23(28(16-24)33(34,35)36)20-42-14-12-41(2)13-15-42/h3-11,16-19H,12-15,20H2,1-2H3,(H,38,40)(H,39,43).

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

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide has a molecular weight of 600.65 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]benzamide is sourced from PubChem (CID 146555732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).