2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide

C24H19Cl2FN4O3 — CID 157066880

About 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide

2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (PubChem CID 157066880) has the molecular formula C24H19Cl2FN4O3 and a molecular weight of 501.35 g/mol. Its IUPAC name is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
• PubChem CID: 157066880
• Molecular Formula: C24H19Cl2FN4O3
• Molecular Weight: 501.35 g/mol
• Exact Mass: 500.08
• IUPAC Name: 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CC1
• InChI: InChI=1S/C24H19Cl2FN4O3/c1-34-21-10-15(26)9-18(24(33)30-22-5-3-14(25)12-29-22)17(21)11-20(32)16-4-2-13(8-19(16)27)23(28)31-6-7-31/h2-5,8-10,12,28H,6-7,11H2,1H3,(H,29,30,33)/b28-23-
• InChIKey: XIUWIJVFAADVMS-NFFVHWSESA-N
• XLogP: 4.85
• TPSA: 95.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?

The IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide (CID 157066880) is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide.

What is the SMILES notation for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?

The canonical SMILES for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CC1.

What is the InChIKey of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?

The InChIKey is XIUWIJVFAADVMS-NFFVHWSESA-N. The full InChI is InChI=1S/C24H19Cl2FN4O3/c1-34-21-10-15(26)9-18(24(33)30-22-5-3-14(25)12-29-22)17(21)11-20(32)16-4-2-13(8-19(16)27)23(28)31-6-7-31/h2-5,8-10,12,28H,6-7,11H2,1H3,(H,29,30,33)/b28-23-.

What are the key properties of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide?

2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide has a molecular weight of 501.35 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide is sourced from PubChem (CID 157066880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).