3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile

C33H29F4N9O3 — CID 169090796

About 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile

3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile (PubChem CID 169090796) has the molecular formula C33H29F4N9O3 and a molecular weight of 675.65 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
• PubChem CID: 169090796
• Molecular Formula: C33H29F4N9O3
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.23
• IUPAC Name: 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
• SMILES: C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)nnc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C33H29F4N9O3/c1-32(22-6-5-18(15-38)13-23(22)34)48-26-4-2-3-21(28(26)49-32)19-7-10-45(11-8-19)17-27-39-25-14-24(29-40-31(44-42-29)33(35,36)37)41-43-30(25)46(27)16-20-9-12-47-20/h2-6,13-14,19-20H,7-12,16-17H2,1H3,(H,40,42,44)/t20-,32-/m0/s1
• InChIKey: ZYJXGHFTBNWLIA-WEZXKFLESA-N
• XLogP: 5.45
• TPSA: 139.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?

The IUPAC name of 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile (CID 169090796) is 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile is C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)nnc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?

The InChIKey is ZYJXGHFTBNWLIA-WEZXKFLESA-N. The full InChI is InChI=1S/C33H29F4N9O3/c1-32(22-6-5-18(15-38)13-23(22)34)48-26-4-2-3-21(28(26)49-32)19-7-10-45(11-8-19)17-27-39-25-14-24(29-40-31(44-42-29)33(35,36)37)41-43-30(25)46(27)16-20-9-12-47-20/h2-6,13-14,19-20H,7-12,16-17H2,1H3,(H,40,42,44)/t20-,32-/m0/s1.

What are the key properties of 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?

3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile has a molecular weight of 675.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile is sourced from PubChem (CID 169090796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).