2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide

C29H31ClFN7O3 — CID 169090355

About 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide (PubChem CID 169090355) has the molecular formula C29H31ClFN7O3 and a molecular weight of 580.06 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
• PubChem CID: 169090355
• Molecular Formula: C29H31ClFN7O3
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide
• SMILES: NC(=NO)c1cc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC3)n(C[C@@H]3CCO3)c2cc1F
• InChI: InChI=1S/C29H31ClFN7O3/c30-19-3-1-18(2-4-19)13-26-33-9-5-28(35-26)41-20-6-10-37(11-7-20)17-27-34-24-14-22(29(32)36-39)23(31)15-25(24)38(27)16-21-8-12-40-21/h1-5,9,14-15,20-21,39H,6-8,10-13,16-17H2,(H2,32,36)/t21-/m0/s1
• InChIKey: KZEKJAAZRMYVEE-NRFANRHFSA-N
• XLogP: 4.14
• TPSA: 123.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?

The IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide (CID 169090355) is 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide is NC(=NO)c1cc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC3)n(C[C@@H]3CCO3)c2cc1F.

What is the InChIKey of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?

The InChIKey is KZEKJAAZRMYVEE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31ClFN7O3/c30-19-3-1-18(2-4-19)13-26-33-9-5-28(35-26)41-20-6-10-37(11-7-20)17-27-34-24-14-22(29(32)36-39)23(31)15-25(24)38(27)16-21-8-12-40-21/h1-5,9,14-15,20-21,39H,6-8,10-13,16-17H2,(H2,32,36)/t21-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide?

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide has a molecular weight of 580.06 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-N'-hydroxy-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboximidamide is sourced from PubChem (CID 169090355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).