N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide

C37H39ClFN7O5 — CID 167002764

About N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide

N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 167002764) has the molecular formula C37H39ClFN7O5 and a molecular weight of 716.21 g/mol. Its IUPAC name is N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
• PubChem CID: 167002764
• Molecular Formula: C37H39ClFN7O5
• Molecular Weight: 716.21 g/mol
• Exact Mass: 715.27
• IUPAC Name: N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide
• SMILES: COCCOc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1
• InChI: InChI=1S/C37H39ClFN7O5/c1-48-16-17-50-35-7-3-25(21-41-35)37(47)42-27-5-6-32-31(20-27)43-34(46(32)22-29-11-15-49-29)23-45-13-9-28(10-14-45)51-36-8-12-40-33(44-36)18-24-2-4-26(38)19-30(24)39/h2-8,12,19-21,28-29H,9-11,13-18,22-23H2,1H3,(H,42,47)/t29-/m0/s1
• InChIKey: MUEUUGROEANVPF-LJAQVGFWSA-N
• XLogP: 5.71
• TPSA: 125.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.21
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?

The IUPAC name of N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide (CID 167002764) is N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is COCCOc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(Oc4ccnc(Cc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)cn1.

What is the InChIKey of N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?

The InChIKey is MUEUUGROEANVPF-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H39ClFN7O5/c1-48-16-17-50-35-7-3-25(21-41-35)37(47)42-27-5-6-32-31(20-27)43-34(46(32)22-29-11-15-49-29)23-45-13-9-28(10-14-45)51-36-8-12-40-33(44-36)18-24-2-4-26(38)19-30(24)39/h2-8,12,19-21,28-29H,9-11,13-18,22-23H2,1H3,(H,42,47)/t29-/m0/s1.

What are the key properties of N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide?

N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 716.21 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-6-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 167002764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).