4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide

C31H30F3N5O — CID 86567457

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide (PubChem CID 86567457) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide
• PubChem CID: 86567457
• Molecular Formula: C31H30F3N5O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2c1ccn2C
• InChI: InChI=1S/C31H30F3N5O/c1-21-4-5-23(16-22(21)6-7-24-18-35-19-29-27(24)10-11-38(29)3)30(40)36-26-9-8-25(28(17-26)31(32,33)34)20-39-14-12-37(2)13-15-39/h4-5,8-11,16-19H,12-15,20H2,1-3H3,(H,36,40)
• InChIKey: PSWCYOAFOKRCAC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide (CID 86567457) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2c1ccn2C.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide?

The InChIKey is PSWCYOAFOKRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-21-4-5-23(16-22(21)6-7-24-18-35-19-29-27(24)10-11-38(29)3)30(40)36-26-9-8-25(28(17-26)31(32,33)34)20-39-14-12-37(2)13-15-39/h4-5,8-11,16-19H,12-15,20H2,1-3H3,(H,36,40).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide has a molecular weight of 545.61 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]benzamide is sourced from PubChem (CID 86567457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).