4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H26FN5O4S — CID 66695648

IUPAC4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCS(=O)(=O)CC4)cc(Oc4cccc(F)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C26H26FN5O4S/c1-16-11-18(5-6-21(16)25(28)33)23-15-30-26-22(29-14-17-7-9-37(34,35)10-8-17)13-24(31-32(23)26)36-20-4-2-3-19(27)12-20/h2-6,11-13,15,17,29H,7-10,14H2,1H3,(H2,28,33)
InChIKeyBXNMBPSRQSXDAR-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.97
Rot. Bonds7

About 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695648) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695648
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCS(=O)(=O)CC4)cc(Oc4cccc(F)c4)nn23)ccc1C(N)=O
InChIInChI=1S/C26H26FN5O4S/c1-16-11-18(5-6-21(16)25(28)33)23-15-30-26-22(29-14-17-7-9-37(34,35)10-8-17)13-24(31-32(23)26)36-20-4-2-3-19(27)12-20/h2-6,11-13,15,17,29H,7-10,14H2,1H3,(H2,28,33)
InChIKeyBXNMBPSRQSXDAR-UHFFFAOYSA-N
XLogP3.97
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695648) is 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC4CCS(=O)(=O)CC4)cc(Oc4cccc(F)c4)nn23)ccc1C(N)=O.
What is the InChIKey of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is BXNMBPSRQSXDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-16-11-18(5-6-21(16)25(28)33)23-15-30-26-22(29-14-17-7-9-37(34,35)10-8-17)13-24(31-32(23)26)36-20-4-2-3-19(27)12-20/h2-6,11-13,15,17,29H,7-10,14H2,1H3,(H2,28,33).
What are the key properties of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 523.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).