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

C23H17F3N4O3S — CID 78427372

IUPAC3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C23H17F3N4O3S/c1-31-17-5-3-4-13-10-19(34-22(13)17)15-12-27-21-9-8-20(29-30(15)21)28-14-6-7-16(18(11-14)32-2)33-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyQNFJPKPBAJMSFK-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.27
Rot. Bonds6

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

3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78427372) 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-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID78427372
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C23H17F3N4O3S/c1-31-17-5-3-4-13-10-19(34-22(13)17)15-12-27-21-9-8-20(29-30(15)21)28-14-6-7-16(18(11-14)32-2)33-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyQNFJPKPBAJMSFK-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-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 78427372) is 3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is COc1cc(Nc2ccc3ncc(-c4cc5cccc(OC)c5s4)n3n2)ccc1OC(F)(F)F.
What is the InChIKey of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is QNFJPKPBAJMSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-31-17-5-3-4-13-10-19(34-22(13)17)15-12-27-21-9-8-20(29-30(15)21)28-14-6-7-16(18(11-14)32-2)33-23(24,25)26/h3-12H,1-2H3,(H,28,29).
What are the key properties of 3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
3-(7-methoxy-1-benzothiophen-2-yl)-N-[3-methoxy-4-(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-[3-methoxy-4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78427372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).