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

C31H28F3N7O — CID 146621459

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

4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621459) has the molecular formula C31H28F3N7O and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146621459
• Molecular Formula: C31H28F3N7O
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.23
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2Nc2cc(-c3cccnc3)nc3[nH]ccc23)CC1
• InChI: InChI=1S/C31H28F3N7O/c1-40-12-14-41(15-13-40)28-8-7-20(30(42)37-23-6-2-5-22(17-23)31(32,33)34)16-27(28)38-26-18-25(21-4-3-10-35-19-21)39-29-24(26)9-11-36-29/h2-11,16-19H,12-15H2,1H3,(H,37,42)(H2,36,38,39)
• InChIKey: UHOVADBYGMWWLA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621459) is 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2Nc2cc(-c3cccnc3)nc3[nH]ccc23)CC1.

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

The InChIKey is UHOVADBYGMWWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O/c1-40-12-14-41(15-13-40)28-8-7-20(30(42)37-23-6-2-5-22(17-23)31(32,33)34)16-27(28)38-26-18-25(21-4-3-10-35-19-21)39-29-24(26)9-11-36-29/h2-11,16-19H,12-15H2,1H3,(H,37,42)(H2,36,38,39).

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

4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.61 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).