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

C26H25FN6O4S2 — CID 122434511

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 (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 (PubChem CID 122434511) has the molecular formula C26H25FN6O4S2 and a molecular weight of 568.66 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.

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
• PubChem CID: 122434511
• Molecular Formula: C26H25FN6O4S2
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.14
• 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
• SMILES: COC(=O)/C=C/c1nc2ccc(C3=CCN(S(C)(=O)=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C26H25FN6O4S2/c1-31(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/h4-12,16H,13-15H2,1-3H3/b11-9+
• InChIKey: IYKXAJCRSOZVAQ-PKNBQFBNSA-N
• XLogP: 3.99
• TPSA: 110.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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?

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 (CID 122434511) 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.

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?

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 is COC(=O)/C=C/c1nc2ccc(C3=CCN(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?

The InChIKey is IYKXAJCRSOZVAQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H25FN6O4S2/c1-31(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/h4-12,16H,13-15H2,1-3H3/b11-9+.

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 (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 has a molecular weight of 568.66 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 122434511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).