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

C26H29F3N4O2S — CID 170013265

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

1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone (PubChem CID 170013265) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone
• PubChem CID: 170013265
• Molecular Formula: C26H29F3N4O2S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C)(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3s2)CC1
• InChI: InChI=1S/C26H29F3N4O2S/c1-14-18(7-6-8-20(14)26(27,28)29)15(2)30-24-19-13-21(36-22(19)16(3)31-32-24)23(35)25(5)9-11-33(12-10-25)17(4)34/h6-8,13,15H,9-12H2,1-5H3,(H,30,32)/t15-/m1/s1
• InChIKey: PCOGPTZEEJJDOP-OAHLLOKOSA-N
• XLogP: 6.33
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone (CID 170013265) is 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C)(C(=O)c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nnc(C)c3s2)CC1.

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

The InChIKey is PCOGPTZEEJJDOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-14-18(7-6-8-20(14)26(27,28)29)15(2)30-24-19-13-21(36-22(19)16(3)31-32-24)23(35)25(5)9-11-33(12-10-25)17(4)34/h6-8,13,15H,9-12H2,1-5H3,(H,30,32)/t15-/m1/s1.

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

1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 518.61 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 170013265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).