3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine

C₄₄H₄₄F₂N₈O — CID 160815357

About 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine

3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine (PubChem CID 160815357) has the molecular formula C₄₄H₄₄F₂N₈O and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine.

Molecular Properties

• Compound Name: 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine
• PubChem CID: 160815357
• Molecular Formula: C₄₄H₄₄F₂N₈O
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.36
• IUPAC Name: 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine
• SMILES: Cc1cc(NCC(C)(C)c2ccc(F)cc2)nnc1-c1cccc(C(N)=O)c1.[C-]#[N+]c1cccc(-c2nnc(NCC(C)(C)c3ccc(F)cc3)cc2C)c1
• InChI: InChI=1S/C22H23FN4O.C22H21FN4/c1-14-11-19(25-13-22(2,3)17-7-9-18(23)10-8-17)26-27-20(14)15-5-4-6-16(12-15)21(24)28;1-15-12-20(25-14-22(2,3)17-8-10-18(23)11-9-17)26-27-21(15)16-6-5-7-19(13-16)24-4/h4-12H,13H2,1-3H3,(H2,24,28)(H,25,26);5-13H,14H2,1-3H3,(H,25,26)
• InChIKey: SEVHCJRPWYNRTA-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?

The IUPAC name of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine (CID 160815357) is 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine.

What is the SMILES notation for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?

The canonical SMILES for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine is Cc1cc(NCC(C)(C)c2ccc(F)cc2)nnc1-c1cccc(C(N)=O)c1.[C-]#[N+]c1cccc(-c2nnc(NCC(C)(C)c3ccc(F)cc3)cc2C)c1.

What is the InChIKey of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?

The InChIKey is SEVHCJRPWYNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C22H21FN4/c1-14-11-19(25-13-22(2,3)17-7-9-18(23)10-8-17)26-27-20(14)15-5-4-6-16(12-15)21(24)28;1-15-12-20(25-14-22(2,3)17-8-10-18(23)11-9-17)26-27-21(15)16-6-5-7-19(13-16)24-4/h4-12H,13H2,1-3H3,(H2,24,28)(H,25,26);5-13H,14H2,1-3H3,(H,25,26).

What are the key properties of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine?

3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine has a molecular weight of 738.89 g/mol, XLogP of 9.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine is sourced from PubChem (CID 160815357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160815357 — identifiers, structure, computed properties (public domain)

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