5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C27H25F4N5O — CID 146386708

About 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146386708) has the molecular formula C27H25F4N5O and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146386708
• Molecular Formula: C27H25F4N5O
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.20
• IUPAC Name: 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cccnc4N)ccc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H25F4N5O/c1-35-11-13-36(14-12-35)17-20-7-8-21(16-23(20)27(29,30)31)34-26(37)22-15-18(5-9-24(22)28)4-6-19-3-2-10-33-25(19)32/h2-3,5,7-10,15-16H,11-14,17H2,1H3,(H2,32,33)(H,34,37)
• InChIKey: GBDOLAQHPFVKRP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
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 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146386708) is 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cccnc4N)ccc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is GBDOLAQHPFVKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O/c1-35-11-13-36(14-12-35)17-20-7-8-21(16-23(20)27(29,30)31)34-26(37)22-15-18(5-9-24(22)28)4-6-19-3-2-10-33-25(19)32/h2-3,5,7-10,15-16H,11-14,17H2,1H3,(H2,32,33)(H,34,37).

What are the key properties of 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 511.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146386708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).