methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C34H32FN5O4 — CID 172514185

About methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 172514185) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 172514185
• Molecular Formula: C34H32FN5O4
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.24
• IUPAC Name: methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(/C=C3\CC4CC[C@H](C3)N4c3cccc(OCc4ccc(C#N)cc4F)n3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C34H32FN5O4/c1-42-34(41)23-7-10-29-30(17-23)39(19-27-11-12-43-27)32(37-29)16-22-13-25-8-9-26(14-22)40(25)31-3-2-4-33(38-31)44-20-24-6-5-21(18-36)15-28(24)35/h2-7,10,15-17,25-27H,8-9,11-14,19-20H2,1H3/b22-16-/t25-,26?,27+/m1/s1
• InChIKey: JMOFKURWNKAKKI-LBJPIQCQSA-N
• XLogP: 5.81
• TPSA: 102.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 172514185) is methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(/C=C3\CC4CC[C@H](C3)N4c3cccc(OCc4ccc(C#N)cc4F)n3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is JMOFKURWNKAKKI-LBJPIQCQSA-N. The full InChI is InChI=1S/C34H32FN5O4/c1-42-34(41)23-7-10-29-30(17-23)39(19-27-11-12-43-27)32(37-29)16-22-13-25-8-9-26(14-22)40(25)31-3-2-4-33(38-31)44-20-24-6-5-21(18-36)15-28(24)35/h2-7,10,15-17,25-27H,8-9,11-14,19-20H2,1H3/b22-16-/t25-,26?,27+/m1/s1.

What are the key properties of methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(5R)-8-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 172514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).