3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine

C23H18F2N4OS — CID 90393368

IUPAC3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1C
InChIInChI=1S/C23H18F2N4OS/c1-13-6-7-16(10-14(13)2)27-20-8-9-21-26-12-17(29(21)28-20)19-11-15-4-3-5-18(22(15)31-19)30-23(24)25/h3-12,23H,1-2H3,(H,27,28)
InChIKeyDCDBHOZGAFOEEW-UHFFFAOYSA-N
MW436.49 g/mol
LogP6.57
Rot. Bonds5

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

3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393368) has the molecular formula C23H18F2N4OS and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393368
Molecular FormulaC23H18F2N4OS
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1C
InChIInChI=1S/C23H18F2N4OS/c1-13-6-7-16(10-14(13)2)27-20-8-9-21-26-12-17(29(21)28-20)19-11-15-4-3-5-18(22(15)31-19)30-23(24)25/h3-12,23H,1-2H3,(H,27,28)
InChIKeyDCDBHOZGAFOEEW-UHFFFAOYSA-N
XLogP6.57
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine (CID 90393368) is 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine is Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1C.
What is the InChIKey of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is DCDBHOZGAFOEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4OS/c1-13-6-7-16(10-14(13)2)27-20-8-9-21-26-12-17(29(21)28-20)19-11-15-4-3-5-18(22(15)31-19)30-23(24)25/h3-12,23H,1-2H3,(H,27,28).
What are the key properties of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine?
3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 436.49 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethylphenyl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).