2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide

C23H20Cl2F2N6O2 — CID 167302611

About 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide

2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide (PubChem CID 167302611) has the molecular formula C23H20Cl2F2N6O2 and a molecular weight of 521.36 g/mol. Its IUPAC name is 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide
• PubChem CID: 167302611
• Molecular Formula: C23H20Cl2F2N6O2
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide
• SMILES: [H]/N=C/C=N\Nc1ncc(NC(=O)c2cc(F)c(-c3ccc(F)cc3NCCOC)cc2Cl)cc1Cl
• InChI: InChI=1S/C23H20Cl2F2N6O2/c1-35-7-6-29-21-8-13(26)2-3-15(21)16-10-18(24)17(11-20(16)27)23(34)32-14-9-19(25)22(30-12-14)33-31-5-4-28/h2-5,8-12,28-29H,6-7H2,1H3,(H,30,33)(H,32,34)/b28-4+,31-5-
• InChIKey: ILACVFOMTKVIRD-RMMZPYBPSA-N
• XLogP: 5.69
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide?

The IUPAC name of 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide (CID 167302611) is 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide is [H]/N=C/C=N\Nc1ncc(NC(=O)c2cc(F)c(-c3ccc(F)cc3NCCOC)cc2Cl)cc1Cl.

What is the InChIKey of 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide?

The InChIKey is ILACVFOMTKVIRD-RMMZPYBPSA-N. The full InChI is InChI=1S/C23H20Cl2F2N6O2/c1-35-7-6-29-21-8-13(26)2-3-15(21)16-10-18(24)17(11-20(16)27)23(34)32-14-9-19(25)22(30-12-14)33-31-5-4-28/h2-5,8-12,28-29H,6-7H2,1H3,(H,30,33)(H,32,34)/b28-4+,31-5-.

What are the key properties of 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide?

2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide has a molecular weight of 521.36 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-methoxyethylamino)phenyl]benzamide is sourced from PubChem (CID 167302611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).