3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

C22H15F6N5OS — CID 89201577

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 89201577) has the molecular formula C22H15F6N5OS and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
• PubChem CID: 89201577
• Molecular Formula: C22H15F6N5OS
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.09
• IUPAC Name: 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
• SMILES: CC1=CSCC1c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1
• InChI: InChI=1S/C22H15F6N5OS/c1-11-9-35-10-15(11)20-30-18-6-29-33(8-19(18)31-20)7-13-5-17(32-34-13)14-3-2-12(21(23,24)25)4-16(14)22(26,27)28/h2-6,8-9,15H,7,10H2,1H3
• InChIKey: RRWNEUSBPJDWIF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 69.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?

The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 89201577) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?

The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is CC1=CSCC1c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1.

What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?

The InChIKey is RRWNEUSBPJDWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5OS/c1-11-9-35-10-15(11)20-30-18-6-29-33(8-19(18)31-20)7-13-5-17(32-34-13)14-3-2-12(21(23,24)25)4-16(14)22(26,27)28/h2-6,8-9,15H,7,10H2,1H3.

What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 511.45 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(4-methyl-2,3-dihydrothiophen-3-yl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 89201577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).