Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate

C₅₂H₅₄F₂N₁₂O₈S₄ — CID 158766594

About Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate

Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate (PubChem CID 158766594) has the molecular formula C₅₂H₅₄F₂N₁₂O₈S₄ and a molecular weight of 1141.34 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate.

Molecular Properties

• Compound Name: Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
• PubChem CID: 158766594
• Molecular Formula: C₅₂H₅₄F₂N₁₂O₈S₄
• Molecular Weight: 1141.34 g/mol
• Exact Mass: 1140.30
• IUPAC Name: methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
• SMILES: COC(=O)/C=C/c1nc2ccc(C3=CCN(S(C)(=O)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.COC(=O)CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C26H29FN6O4S2.C26H25FN6O4S2/c2*1-31(26-29-22(16-38-26)17-4-6-19(27)7-5-17)25-21(9-11-24(34)37-2)28-23-10-8-20(30-33(23)25)18-12-14-32(15-13-18)39(3,35)36/h4-8,10,16,18H,9,11-15H2,1-3H3;4-12,16H,13-15H2,1-3H3/b;11-9+
• InChIKey: IPILGZBDESQISD-LBOMLTECSA-N
• XLogP: 8.00
• TPSA: 220.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.34
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

The IUPAC name of Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate (CID 158766594) is methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate.

What is the SMILES notation for Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

The canonical SMILES for Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate is COC(=O)/C=C/c1nc2ccc(C3=CCN(S(C)(=O)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.COC(=O)CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

The InChIKey is IPILGZBDESQISD-LBOMLTECSA-N. The full InChI is InChI=1S/C26H29FN6O4S2.C26H25FN6O4S2/c2*1-31(26-29-22(16-38-26)17-4-6-19(27)7-5-17)25-21(9-11-24(34)37-2)28-23-10-8-20(30-33(23)25)18-12-14-32(15-13-18)39(3,35)36/h4-8,10,16,18H,9,11-15H2,1-3H3;4-12,16H,13-15H2,1-3H3/b;11-9+.

What are the key properties of Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate has a molecular weight of 1141.34 g/mol, XLogP of 8.00, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (E)-3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]prop-2-enoate;methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate is sourced from PubChem (CID 158766594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158766594 — identifiers, structure, computed properties (public domain)

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