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

C22H18Cl2F2N6O2 — CID 167302310

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

2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-hydroxyethylamino)phenyl]benzamide (PubChem CID 167302310) has the molecular formula C22H18Cl2F2N6O2 and a molecular weight of 507.33 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-hydroxyethylamino)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-hydroxyethylamino)phenyl]benzamide
• PubChem CID: 167302310
• Molecular Formula: C22H18Cl2F2N6O2
• Molecular Weight: 507.33 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-hydroxyethylamino)phenyl]benzamide
• SMILES: [H]/N=C/C=N\Nc1ncc(NC(=O)c2cc(F)c(-c3ccc(F)cc3NCCO)cc2Cl)cc1Cl
• InChI: InChI=1S/C22H18Cl2F2N6O2/c23-17-9-15(14-2-1-12(25)7-20(14)28-5-6-33)19(26)10-16(17)22(34)31-13-8-18(24)21(29-11-13)32-30-4-3-27/h1-4,7-11,27-28,33H,5-6H2,(H,29,32)(H,31,34)/b27-3+,30-4-
• InChIKey: UUSWNYBYOXOJSV-NCLLHGFTSA-N
• XLogP: 5.04
• TPSA: 122.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxyethylamino)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-hydroxyethylamino)phenyl]benzamide (CID 167302310) is 2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-hydroxyethylamino)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-hydroxyethylamino)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-hydroxyethylamino)phenyl]benzamide is [H]/N=C/C=N\Nc1ncc(NC(=O)c2cc(F)c(-c3ccc(F)cc3NCCO)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-hydroxyethylamino)phenyl]benzamide?

The InChIKey is UUSWNYBYOXOJSV-NCLLHGFTSA-N. The full InChI is InChI=1S/C22H18Cl2F2N6O2/c23-17-9-15(14-2-1-12(25)7-20(14)28-5-6-33)19(26)10-16(17)22(34)31-13-8-18(24)21(29-11-13)32-30-4-3-27/h1-4,7-11,27-28,33H,5-6H2,(H,29,32)(H,31,34)/b27-3+,30-4-.

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-hydroxyethylamino)phenyl]benzamide?

2-chloro-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5-fluoro-4-[4-fluoro-2-(2-hydroxyethylamino)phenyl]benzamide has a molecular weight of 507.33 g/mol, XLogP of 5.04, 9 rotatable bonds, 5 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-hydroxyethylamino)phenyl]benzamide is sourced from PubChem (CID 167302310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).