N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide

C27H23F4N7O2 — CID 173497232

About N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide

N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide (PubChem CID 173497232) has the molecular formula C27H23F4N7O2 and a molecular weight of 553.52 g/mol. Its IUPAC name is N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide
• PubChem CID: 173497232
• Molecular Formula: C27H23F4N7O2
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.18
• IUPAC Name: N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide
• SMILES: CC=N/C(=C\C=C\C(N)=C/C(=N\c1ccc(NC(=O)c2cccc(-c3ccc(F)nc3)c2)nn1)C(F)(F)F)OC
• InChI: InChI=1S/C27H23F4N7O2/c1-3-33-25(40-2)9-5-8-20(32)15-21(27(29,30)31)35-23-12-13-24(38-37-23)36-26(39)18-7-4-6-17(14-18)19-10-11-22(28)34-16-19/h3-16H,32H2,1-2H3,(H,36,38,39)/b8-5+,20-15?,25-9+,33-3?,35-21+
• InChIKey: MUDYPMYINLHEET-REBIWRDASA-N
• XLogP: 5.54
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide?

The IUPAC name of N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide (CID 173497232) is N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide.

What is the SMILES notation for N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide?

The canonical SMILES for N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide is CC=N/C(=C\C=C\C(N)=C/C(=N\c1ccc(NC(=O)c2cccc(-c3ccc(F)nc3)c2)nn1)C(F)(F)F)OC.

What is the InChIKey of N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide?

The InChIKey is MUDYPMYINLHEET-REBIWRDASA-N. The full InChI is InChI=1S/C27H23F4N7O2/c1-3-33-25(40-2)9-5-8-20(32)15-21(27(29,30)31)35-23-12-13-24(38-37-23)36-26(39)18-7-4-6-17(14-18)19-10-11-22(28)34-16-19/h3-16H,32H2,1-2H3,(H,36,38,39)/b8-5+,20-15?,25-9+,33-3?,35-21+.

What are the key properties of N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide?

N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide has a molecular weight of 553.52 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(5E,7E)-4-amino-8-(ethylideneamino)-1,1,1-trifluoro-8-methoxyocta-3,5,7-trien-2-ylidene]amino]pyridazin-3-yl]-3-(6-fluoro-3-pyridinyl)benzamide is sourced from PubChem (CID 173497232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).