5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile

C31H29ClN10O3 — CID 169090635

About 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile

5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile (PubChem CID 169090635) has the molecular formula C31H29ClN10O3 and a molecular weight of 625.09 g/mol. Its IUPAC name is 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
• PubChem CID: 169090635
• Molecular Formula: C31H29ClN10O3
• Molecular Weight: 625.09 g/mol
• Exact Mass: 624.21
• IUPAC Name: 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
• SMILES: C[C@]1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6nc(C#N)n[nH]6)nnc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C31H29ClN10O3/c1-31(25-6-5-19(32)15-34-25)44-24-4-2-3-21(28(24)45-31)18-7-10-41(11-8-18)17-27-35-23-13-22(29-36-26(14-33)38-39-29)37-40-30(23)42(27)16-20-9-12-43-20/h2-6,13,15,18,20H,7-12,16-17H2,1H3,(H,36,38,39)/t20-,31-/m0/s1
• InChIKey: PIOOJXHJZBREOW-GEFUHLBYSA-N
• XLogP: 4.34
• TPSA: 152.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.09
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile?

The IUPAC name of 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile (CID 169090635) is 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile.

What is the SMILES notation for 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile?

The canonical SMILES for 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile is C[C@]1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6nc(C#N)n[nH]6)nnc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile?

The InChIKey is PIOOJXHJZBREOW-GEFUHLBYSA-N. The full InChI is InChI=1S/C31H29ClN10O3/c1-31(25-6-5-19(32)15-34-25)44-24-4-2-3-21(28(24)45-31)18-7-10-41(11-8-18)17-27-35-23-13-22(29-36-26(14-33)38-39-29)37-40-30(23)42(27)16-20-9-12-43-20/h2-6,13,15,18,20H,7-12,16-17H2,1H3,(H,36,38,39)/t20-,31-/m0/s1.

What are the key properties of 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile?

5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile has a molecular weight of 625.09 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 169090635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).