azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C29H32ClFN6O4 — CID 156654163

About azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 156654163) has the molecular formula C29H32ClFN6O4 and a molecular weight of 583.06 g/mol. Its IUPAC name is azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 156654163
• Molecular Formula: C29H32ClFN6O4
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.22
• IUPAC Name: azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: O=C([O-])c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.[NH4+]
• InChI: InChI=1S/C29H29ClFN5O4.H3N/c30-21-3-1-20(23(31)14-21)17-40-28-27(32-8-9-33-28)18-5-10-35(11-6-18)16-26-34-24-4-2-19(29(37)38)13-25(24)36(26)15-22-7-12-39-22;/h1-4,8-9,13-14,18,22H,5-7,10-12,15-17H2,(H,37,38);1H3/t22-;/m0./s1
• InChIKey: LFZAGPLIKRCYCG-FTBISJDPSA-N
• XLogP: 4.11
• TPSA: 141.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 156654163) is azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is O=C([O-])c1ccc2nc(CN3CCC(c4nccnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.[NH4+].

What is the InChIKey of azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is LFZAGPLIKRCYCG-FTBISJDPSA-N. The full InChI is InChI=1S/C29H29ClFN5O4.H3N/c30-21-3-1-20(23(31)14-21)17-40-28-27(32-8-9-33-28)18-5-10-35(11-6-18)16-26-34-24-4-2-19(29(37)38)13-25(24)36(26)15-22-7-12-39-22;/h1-4,8-9,13-14,18,22H,5-7,10-12,15-17H2,(H,37,38);1H3/t22-;/m0./s1.

What are the key properties of azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 583.06 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 156654163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).