[1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone

C26H28F6N4OS — CID 170013371

About [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone

[1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone (PubChem CID 170013371) has the molecular formula C26H28F6N4OS and a molecular weight of 558.59 g/mol. Its IUPAC name is [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone.

Molecular Properties

• Compound Name: [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone
• PubChem CID: 170013371
• Molecular Formula: C26H28F6N4OS
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.19
• IUPAC Name: [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone
• SMILES: CCN1CCC(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3s2)(C(F)(F)F)CC1
• InChI: InChI=1S/C26H28F6N4OS/c1-5-36-11-9-24(10-12-36,26(30,31)32)22(37)20-13-18-21(38-20)16(4)34-35-23(18)33-15(3)17-7-6-8-19(14(17)2)25(27,28)29/h6-8,13,15H,5,9-12H2,1-4H3,(H,33,35)/t15-/m1/s1
• InChIKey: LKZYNAXXIDLRBI-OAHLLOKOSA-N
• XLogP: 7.35
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone?

The IUPAC name of [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone (CID 170013371) is [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone.

What is the SMILES notation for [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone?

The canonical SMILES for [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone is CCN1CCC(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3s2)(C(F)(F)F)CC1.

What is the InChIKey of [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone?

The InChIKey is LKZYNAXXIDLRBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F6N4OS/c1-5-36-11-9-24(10-12-36,26(30,31)32)22(37)20-13-18-21(38-20)16(4)34-35-23(18)33-15(3)17-7-6-8-19(14(17)2)25(27,28)29/h6-8,13,15H,5,9-12H2,1-4H3,(H,33,35)/t15-/m1/s1.

What are the key properties of [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone?

[1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone has a molecular weight of 558.59 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-4-(trifluoromethyl)piperidin-4-yl]-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazin-2-yl]methanone is sourced from PubChem (CID 170013371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).