[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

C25H27F3N6O2 — CID 170112748

About [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 170112748) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
• PubChem CID: 170112748
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
• SMILES: Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CCN(C(=O)C4COC4)CC3)cnc12
• InChI: InChI=1S/C25H27F3N6O2/c1-15(17-4-3-5-19(10-17)25(26,27)28)30-23-21-11-20(12-29-22(21)16(2)31-32-23)33-6-8-34(9-7-33)24(35)18-13-36-14-18/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,30,32)/t15-/m1/s1
• InChIKey: DYUUQAUKVJAXGD-OAHLLOKOSA-N
• XLogP: 3.82
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?

The IUPAC name of [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (CID 170112748) is [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.

What is the SMILES notation for [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?

The canonical SMILES for [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CCN(C(=O)C4COC4)CC3)cnc12.

What is the InChIKey of [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?

The InChIKey is DYUUQAUKVJAXGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15(17-4-3-5-19(10-17)25(26,27)28)30-23-21-11-20(12-29-22(21)16(2)31-32-23)33-6-8-34(9-7-33)24(35)18-13-36-14-18/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,30,32)/t15-/m1/s1.

What are the key properties of [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?

[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 500.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 170112748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).