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

C23H17Cl2FN4O2 — CID 157271166

IUPAC2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CC1
InChIInChI=1S/C23H17Cl2FN4O2/c24-15-3-1-13(18(11-15)23(32)29-21-6-4-16(25)12-28-21)10-20(31)17-5-2-14(9-19(17)26)22(27)30-7-8-30/h1-6,9,11-12,27H,7-8,10H2,(H,28,29,32)/b27-22-
InChIKeyJLFKJEBKXASVBI-QYQHSDTDSA-N
MW471.32 g/mol
LogP4.85
Rot. Bonds6

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

2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 157271166) has the molecular formula C23H17Cl2FN4O2 and a molecular weight of 471.32 g/mol. Its IUPAC name is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID157271166
Molecular FormulaC23H17Cl2FN4O2
Molecular Weight471.32 g/mol
Exact Mass470.07
IUPAC Name2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CC1
InChIInChI=1S/C23H17Cl2FN4O2/c24-15-3-1-13(18(11-15)23(32)29-21-6-4-16(25)12-28-21)10-20(31)17-5-2-14(9-19(17)26)22(27)30-7-8-30/h1-6,9,11-12,27H,7-8,10H2,(H,28,29,32)/b27-22-
InChIKeyJLFKJEBKXASVBI-QYQHSDTDSA-N
XLogP4.85
TPSA85.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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)benzamide?
The IUPAC name of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (CID 157271166) is 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(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)benzamide?
The InChIKey is JLFKJEBKXASVBI-QYQHSDTDSA-N. The full InChI is InChI=1S/C23H17Cl2FN4O2/c24-15-3-1-13(18(11-15)23(32)29-21-6-4-16(25)12-28-21)10-20(31)17-5-2-14(9-19(17)26)22(27)30-7-8-30/h1-6,9,11-12,27H,7-8,10H2,(H,28,29,32)/b27-22-.
What are the key properties of 2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 471.32 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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)benzamide is sourced from PubChem (CID 157271166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).