4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide

C20H14Cl2F2N6O — CID 167302619

About 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide

4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide (PubChem CID 167302619) has the molecular formula C20H14Cl2F2N6O and a molecular weight of 463.28 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide
• PubChem CID: 167302619
• Molecular Formula: C20H14Cl2F2N6O
• Molecular Weight: 463.28 g/mol
• Exact Mass: 462.06
• IUPAC Name: 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide
• SMILES: [H]/N=C/C=N\Nc1ncc(NC(=O)c2cc(F)c(-c3ccc(F)cc3N)cc2Cl)cc1Cl
• InChI: InChI=1S/C20H14Cl2F2N6O/c21-15-7-13(12-2-1-10(23)5-18(12)26)17(24)8-14(15)20(31)29-11-6-16(22)19(27-9-11)30-28-4-3-25/h1-9,25H,26H2,(H,27,30)(H,29,31)/b25-3+,28-4-
• InChIKey: FBOZORMBBZNSRQ-QYWSBZOGSA-N
• XLogP: 5.22
• TPSA: 116.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.28
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide?

The IUPAC name of 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide (CID 167302619) is 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide.

What is the SMILES notation for 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide?

The canonical SMILES for 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide is [H]/N=C/C=N\Nc1ncc(NC(=O)c2cc(F)c(-c3ccc(F)cc3N)cc2Cl)cc1Cl.

What is the InChIKey of 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide?

The InChIKey is FBOZORMBBZNSRQ-QYWSBZOGSA-N. The full InChI is InChI=1S/C20H14Cl2F2N6O/c21-15-7-13(12-2-1-10(23)5-18(12)26)17(24)8-14(15)20(31)29-11-6-16(22)19(27-9-11)30-28-4-3-25/h1-9,25H,26H2,(H,27,30)(H,29,31)/b25-3+,28-4-.

What are the key properties of 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide?

4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide has a molecular weight of 463.28 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-4-fluorophenyl)-2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluorobenzamide is sourced from PubChem (CID 167302619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).