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

C23H15F5N4O3S — CID 90388554

IUPACN-[4-(difluoromethoxy)-3-methoxyphenyl]-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
InChIInChI=1S/C23H15F5N4O3S/c1-33-17-10-13(5-6-15(17)34-22(24)25)30-19-7-8-20-29-11-14(32(20)31-19)18-9-12-3-2-4-16(21(12)36-18)35-23(26,27)28/h2-11,22H,1H3,(H,30,31)
InChIKeyKLFLPUIFIDGNJI-UHFFFAOYSA-N
MW522.46 g/mol
LogP6.86
Rot. Bonds7

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

N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388554) has the molecular formula C23H15F5N4O3S and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388554
Molecular FormulaC23H15F5N4O3S
Molecular Weight522.46 g/mol
Exact Mass522.08
IUPAC NameN-[4-(difluoromethoxy)-3-methoxyphenyl]-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
InChIInChI=1S/C23H15F5N4O3S/c1-33-17-10-13(5-6-15(17)34-22(24)25)30-19-7-8-20-29-11-14(32(20)31-19)18-9-12-3-2-4-16(21(12)36-18)35-23(26,27)28/h2-11,22H,1H3,(H,30,31)
InChIKeyKLFLPUIFIDGNJI-UHFFFAOYSA-N
XLogP6.86
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine (CID 90388554) is N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[4-(difluoromethoxy)-3-methoxyphenyl]-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.
What is the InChIKey of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is KLFLPUIFIDGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N4O3S/c1-33-17-10-13(5-6-15(17)34-22(24)25)30-19-7-8-20-29-11-14(32(20)31-19)18-9-12-3-2-4-16(21(12)36-18)35-23(26,27)28/h2-11,22H,1H3,(H,30,31).
What are the key properties of N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine?
N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 522.46 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).