5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate

C54H57N9O8 — CID 167539283

About 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate

5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate (PubChem CID 167539283) has the molecular formula C54H57N9O8 and a molecular weight of 960.11 g/mol. Its IUPAC name is 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
• PubChem CID: 167539283
• Molecular Formula: C54H57N9O8
• Molecular Weight: 960.11 g/mol
• Exact Mass: 959.43
• IUPAC Name: 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
• SMILES: C=C/C(C)=C\N=C\O[C@H]1CCN(c2ccccc2C(=O)O)C1.COC(=O)c1cc(C#N)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1
• InChI: InChI=1S/C19H19N3O3.C18H18N4O2.C17H20N2O3/c1-13-3-6-18(21-11-13)25-15-7-8-22(12-15)17-5-4-14(10-20)9-16(17)19(23)24-2;1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;1-3-13(2)10-18-12-22-14-8-9-19(11-14)16-7-5-4-6-15(16)17(20)21/h3-6,9,11,15H,7-8,12H2,1-2H3;2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);3-7,10,12,14H,1,8-9,11H2,2H3,(H,20,21)/b;;13-10-,18-12+/t15-;2*14-/m000/s1
• InChIKey: AYQATONGNAXRJW-BBDMMECLSA-N
• XLogP: 7.82
• TPSA: 229.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.11
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?

The IUPAC name of 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate (CID 167539283) is 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate.

What is the SMILES notation for 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?

The canonical SMILES for 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate is C=C/C(C)=C\N=C\O[C@H]1CCN(c2ccccc2C(=O)O)C1.COC(=O)c1cc(C#N)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1.

What is the InChIKey of 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?

The InChIKey is AYQATONGNAXRJW-BBDMMECLSA-N. The full InChI is InChI=1S/C19H19N3O3.C18H18N4O2.C17H20N2O3/c1-13-3-6-18(21-11-13)25-15-7-8-22(12-15)17-5-4-14(10-20)9-16(17)19(23)24-2;1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;1-3-13(2)10-18-12-22-14-8-9-19(11-14)16-7-5-4-6-15(16)17(20)21/h3-6,9,11,15H,7-8,12H2,1-2H3;2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);3-7,10,12,14H,1,8-9,11H2,2H3,(H,20,21)/b;;13-10-,18-12+/t15-;2*14-/m000/s1.

What are the key properties of 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate?

5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate has a molecular weight of 960.11 g/mol, XLogP of 7.82, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-3-[[(1Z)-2-methylbuta-1,3-dienyl]iminomethoxy]pyrrolidin-1-yl]benzoic acid;methyl 5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 167539283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).