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

C33H32F3N7O — CID 146622092

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide (PubChem CID 146622092) has the molecular formula C33H32F3N7O and a molecular weight of 599.66 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide
• PubChem CID: 146622092
• Molecular Formula: C33H32F3N7O
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.26
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2ccncc2)nc2[nH]ccc12
• InChI: InChI=1S/C33H32F3N7O/c1-21-3-4-23(17-28(21)40-30-19-29(22-7-10-37-11-8-22)41-31-26(30)9-12-38-31)32(44)39-25-6-5-24(27(18-25)33(34,35)36)20-43-15-13-42(2)14-16-43/h3-12,17-19H,13-16,20H2,1-2H3,(H,39,44)(H2,38,40,41)
• InChIKey: MQHKGWRFNFUORP-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide (CID 146622092) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2ccncc2)nc2[nH]ccc12.

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

The InChIKey is MQHKGWRFNFUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O/c1-21-3-4-23(17-28(21)40-30-19-29(22-7-10-37-11-8-22)41-31-26(30)9-12-38-31)32(44)39-25-6-5-24(27(18-25)33(34,35)36)20-43-15-13-42(2)14-16-43/h3-12,17-19H,13-16,20H2,1-2H3,(H,39,44)(H2,38,40,41).

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide has a molecular weight of 599.66 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 146622092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).