3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H29F3N4O — CID 146386843

About 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146386843) has the molecular formula C29H29F3N4O and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146386843
• Molecular Formula: C29H29F3N4O
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.23
• IUPAC Name: 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1N
• InChI: InChI=1S/C29H29F3N4O/c1-19-5-6-24(17-22(19)8-7-21-4-3-13-34-27(21)33)28(37)35-25-10-9-23(26(18-25)29(30,31)32)16-20-11-14-36(2)15-12-20/h3-6,9-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H2,33,34)(H,35,37)
• InChIKey: PCJWAVUBRPTPMO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146386843) is 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1N.

What is the InChIKey of 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PCJWAVUBRPTPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O/c1-19-5-6-24(17-22(19)8-7-21-4-3-13-34-27(21)33)28(37)35-25-10-9-23(26(18-25)29(30,31)32)16-20-11-14-36(2)15-12-20/h3-6,9-10,13,17-18,20H,11-12,14-16H2,1-2H3,(H2,33,34)(H,35,37).

What are the key properties of 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 506.57 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146386843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).