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

C30H28ClFN10O2 — CID 167011258

About 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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 167011258) has the molecular formula C30H28ClFN10O2 and a molecular weight of 615.07 g/mol. Its IUPAC name is 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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: 167011258
• Molecular Formula: C30H28ClFN10O2
• Molecular Weight: 615.07 g/mol
• Exact Mass: 614.21
• IUPAC Name: 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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: N#Cc1n[nH]c(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3nn2)n1
• InChI: InChI=1S/C30H28ClFN10O2/c31-20-5-4-19(22(32)12-20)17-44-28-3-1-2-23(35-28)18-6-9-41(10-7-18)16-27-34-25-13-24(29-36-26(14-33)38-39-29)37-40-30(25)42(27)15-21-8-11-43-21/h1-5,12-13,18,21H,6-11,15-17H2,(H,36,38,39)/t21-/m0/s1
• InChIKey: UOQFBTUSHONTIO-NRFANRHFSA-N
• XLogP: 4.42
• TPSA: 143.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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 167011258) is 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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 N#Cc1n[nH]c(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3nn2)n1.

What is the InChIKey of 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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 UOQFBTUSHONTIO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28ClFN10O2/c31-20-5-4-19(22(32)12-20)17-44-28-3-1-2-23(35-28)18-6-9-41(10-7-18)16-27-34-25-13-24(29-36-26(14-33)38-39-29)37-40-30(25)42(27)15-21-8-11-43-21/h1-5,12-13,18,21H,6-11,15-17H2,(H,36,38,39)/t21-/m0/s1.

What are the key properties of 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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 615.07 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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 167011258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).