Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate

C₃₅H₃₄FN₇O₄S₂ — CID 155593795

About Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate

Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593795) has the molecular formula C₃₅H₃₄FN₇O₄S₂ and a molecular weight of 699.83 g/mol. Its IUPAC name is methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155593795
• Molecular Formula: C₃₅H₃₄FN₇O₄S₂
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.21
• IUPAC Name: methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCOc1ccc(C#CCN(C)C(C)=O)cc1F
• InChI: InChI=1S/C35H34FN7O4S2/c1-21-24-11-8-18-43(32(24)41-40-31(21)39-34-37-26-12-5-6-13-28(26)48-34)35-38-30(33(45)46-4)29(49-35)14-9-19-47-27-16-15-23(20-25(27)36)10-7-17-42(3)22(2)44/h5-6,12-13,15-16,20H,8-9,11,14,17-19H2,1-4H3,(H,37,39,40)
• InChIKey: XTXINCDZGNDWAI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 122.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate (CID 155593795) is methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCOc1ccc(C#CCN(C)C(C)=O)cc1F.

What is the InChIKey of Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is XTXINCDZGNDWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O4S2/c1-21-24-11-8-18-43(32(24)41-40-31(21)39-34-37-26-12-5-6-13-28(26)48-34)35-38-30(33(45)46-4)29(49-35)14-9-19-47-27-16-15-23(20-25(27)36)10-7-17-42(3)22(2)44/h5-6,12-13,15-16,20H,8-9,11,14,17-19H2,1-4H3,(H,37,39,40).

What are the key properties of Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?

Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 699.83 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[3-[4-[3-[acetyl(methyl)amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155593795 — identifiers, structure, computed properties (public domain)

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