5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride

C24H17Cl2F3N4O2 — CID 162263386

About 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride

5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride (PubChem CID 162263386) has the molecular formula C24H17Cl2F3N4O2 and a molecular weight of 521.33 g/mol. Its IUPAC name is 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride
• PubChem CID: 162263386
• Molecular Formula: C24H17Cl2F3N4O2
• Molecular Weight: 521.33 g/mol
• Exact Mass: 520.07
• IUPAC Name: 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H16ClF3N4O2.ClH/c25-19-7-6-14(11-18(19)23(34)32-22-3-1-2-8-31-22)4-5-15-9-16(20(33)13-21(29)30)12-17(10-15)24(26,27)28;/h1-3,6-12H,13H2,(H3,29,30)(H,31,32,34);1H
• InChIKey: FIPIFFOWHQVQQR-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 108.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.33
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride?

The IUPAC name of 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride (CID 162263386) is 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride.

What is the SMILES notation for 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride?

The canonical SMILES for 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride is Cl.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(Cl)c(C(=O)Nc3ccccn3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride?

The InChIKey is FIPIFFOWHQVQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O2.ClH/c25-19-7-6-14(11-18(19)23(34)32-22-3-1-2-8-31-22)4-5-15-9-16(20(33)13-21(29)30)12-17(10-15)24(26,27)28;/h1-3,6-12H,13H2,(H3,29,30)(H,31,32,34);1H.

What are the key properties of 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride?

5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride has a molecular weight of 521.33 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 162263386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).