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

C23H14F6N4O3S — CID 90387774

IUPACN-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C23H14F6N4O3S/c1-34-17-10-13(5-6-15(17)35-22(24,25)26)31-19-7-8-20-30-11-14(33(20)32-19)18-9-12-3-2-4-16(21(12)37-18)36-23(27,28)29/h2-11H,1H3,(H,31,32)
InChIKeySEDNOQITDRZOAT-UHFFFAOYSA-N
MW540.45 g/mol
LogP7.16
Rot. Bonds6

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

N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90387774) has the molecular formula C23H14F6N4O3S and a molecular weight of 540.45 g/mol. Its IUPAC name is N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90387774
Molecular FormulaC23H14F6N4O3S
Molecular Weight540.45 g/mol
Exact Mass540.07
IUPAC NameN-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)ccc1OC(F)(F)F
InChIInChI=1S/C23H14F6N4O3S/c1-34-17-10-13(5-6-15(17)35-22(24,25)26)31-19-7-8-20-30-11-14(33(20)32-19)18-9-12-3-2-4-16(21(12)37-18)36-23(27,28)29/h2-11H,1H3,(H,31,32)
InChIKeySEDNOQITDRZOAT-UHFFFAOYSA-N
XLogP7.16
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (CID 90387774) is N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is COc1cc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)ccc1OC(F)(F)F.
What is the InChIKey of N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is SEDNOQITDRZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4O3S/c1-34-17-10-13(5-6-15(17)35-22(24,25)26)31-19-7-8-20-30-11-14(33(20)32-19)18-9-12-3-2-4-16(21(12)37-18)36-23(27,28)29/h2-11H,1H3,(H,31,32).
What are the key properties of N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 540.45 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(trifluoromethoxy)phenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).