3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C23H17F3N4O3S — CID 90388050

IUPAC3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)cc1OC(F)(F)F
InChIInChI=1S/C23H17F3N4O3S/c1-31-16-7-6-14(11-18(16)33-23(24,25)26)28-20-8-9-21-27-12-15(30(21)29-20)19-10-13-4-3-5-17(32-2)22(13)34-19/h3-12H,1-2H3,(H,28,29)
InChIKeyYSRFUOKFGXUDSI-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.27
Rot. Bonds6

About 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388050) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388050
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)cc1OC(F)(F)F
InChIInChI=1S/C23H17F3N4O3S/c1-31-16-7-6-14(11-18(16)33-23(24,25)26)28-20-8-9-21-27-12-15(30(21)29-20)19-10-13-4-3-5-17(32-2)22(13)34-19/h3-12H,1-2H3,(H,28,29)
InChIKeyYSRFUOKFGXUDSI-UHFFFAOYSA-N
XLogP6.27
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 90388050) is 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)cc1OC(F)(F)F.
What is the InChIKey of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is YSRFUOKFGXUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-31-16-7-6-14(11-18(16)33-23(24,25)26)28-20-8-9-21-27-12-15(30(21)29-20)19-10-13-4-3-5-17(32-2)22(13)34-19/h3-12H,1-2H3,(H,28,29).
What are the key properties of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 486.48 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-benzothiophen-2-yl)-N-[4-methoxy-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).