3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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

C46H33F7N8O6S2 — CID 144698989

About 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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

3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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 144698989) has the molecular formula C46H33F7N8O6S2 and a molecular weight of 990.94 g/mol. Its IUPAC name is 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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.

Molecular Properties

• Compound Name: 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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: 144698989
• Molecular Formula: C46H33F7N8O6S2
• Molecular Weight: 990.94 g/mol
• Exact Mass: 990.19
• IUPAC Name: 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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
• SMILES: COc1cc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)ccc1OC(F)F.COc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1OC
• InChI: InChI=1S/C23H15F5N4O3S.C23H18F2N4O3S/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;1-30-16-7-6-14(11-18(16)31-2)27-20-8-9-21-26-12-15(29(21)28-20)19-10-13-4-3-5-17(22(13)33-19)32-23(24)25/h2-11,22H,1H3,(H,30,31);3-12,23H,1-2H3,(H,27,28)
• InChIKey: MTZPSVXPQSQGFH-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.94
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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?

The IUPAC name of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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 (CID 144698989) is 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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.

What is the SMILES notation for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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?

The canonical SMILES for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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 is COc1cc(Nc2ccc3ncc(-c4cc5cccc(OC(F)(F)F)c5s4)n3n2)ccc1OC(F)F.COc1ccc(Nc2ccc3ncc(-c4cc5cccc(OC(F)F)c5s4)n3n2)cc1OC.

What is the InChIKey of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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?

The InChIKey is MTZPSVXPQSQGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N4O3S.C23H18F2N4O3S/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;1-30-16-7-6-14(11-18(16)31-2)27-20-8-9-21-26-12-15(29(21)28-20)19-10-13-4-3-5-17(22(13)33-19)32-23(24)25/h2-11,22H,1H3,(H,30,31);3-12,23H,1-2H3,(H,27,28).

What are the key properties of 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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?

3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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 990.94 g/mol, XLogP of 12.84, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(difluoromethoxy)-1-benzothiophen-2-yl]-N-(3,4-dimethoxyphenyl)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 is sourced from PubChem (CID 144698989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).