About 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile
3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile (PubChem CID 69132617) has the molecular formula C35H32N6O2
and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile.
Molecular Properties
| Compound Name | 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile |
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| PubChem CID | 69132617 |
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| Molecular Formula | C35H32N6O2 |
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| Molecular Weight | 568.68 g/mol |
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| Exact Mass | 568.26 |
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| IUPAC Name | 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile |
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| SMILES | N#CCCNCc1ccc(-c2n[nH]c3ccc(-c4cc(OC[C@H](N)Cc5ccccc5)cnc4-c4ccccc4)cc23)o1 |
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| InChI | InChI=1S/C35H32N6O2/c36-16-7-17-38-21-28-13-15-33(43-28)35-31-19-26(12-14-32(31)40-41-35)30-20-29(22-39-34(30)25-10-5-2-6-11-25)42-23-27(37)18-24-8-3-1-4-9-24/h1-6,8-15,19-20,22,27,38H,7,17-18,21,23,37H2,(H,40,41)/t27-/m1/s1 |
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| InChIKey | VWVYBNLLDNNNJS-HHHXNRCGSA-N |
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| XLogP | 6.50 |
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| TPSA | 125.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.68 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile?
The IUPAC name of 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile (CID 69132617) is 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile?
The canonical SMILES for 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile is N#CCCNCc1ccc(-c2n[nH]c3ccc(-c4cc(OC[C@H](N)Cc5ccccc5)cnc4-c4ccccc4)cc23)o1.
What is the InChIKey of 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile?
The InChIKey is VWVYBNLLDNNNJS-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H32N6O2/c36-16-7-17-38-21-28-13-15-33(43-28)35-31-19-26(12-14-32(31)40-41-35)30-20-29(22-39-34(30)25-10-5-2-6-11-25)42-23-27(37)18-24-8-3-1-4-9-24/h1-6,8-15,19-20,22,27,38H,7,17-18,21,23,37H2,(H,40,41)/t27-/m1/s1.
What are the key properties of 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile?
3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile has a molecular weight of 568.68 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-[5-[(2R)-2-amino-3-phenylpropoxy]-2-phenyl-3-pyridinyl]-1H-indazol-3-yl]furan-2-yl]methylamino]propanenitrile is sourced from PubChem (CID 69132617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).