About 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537851) has the molecular formula C31H31N5O3
and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile.
Molecular Properties
| Compound Name | 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile |
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| PubChem CID | 118537851 |
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| Molecular Formula | C31H31N5O3 |
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| Molecular Weight | 521.62 g/mol |
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| Exact Mass | 521.24 |
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| IUPAC Name | 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1 |
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| InChI | InChI=1S/C31H31N5O3/c32-17-23-15-22(3-6-30(23)39-26-8-10-36(18-26)25-19-38-20-25)27-7-9-33-31-28(27)16-29(34-31)21-1-4-24(5-2-21)35-11-13-37-14-12-35/h1-7,9,15-16,25-26H,8,10-14,18-20H2,(H,33,34)/t26-/m1/s1 |
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| InChIKey | GBQRTHQEBGBEAV-AREMUKBSSA-N |
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| XLogP | 4.46 |
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| TPSA | 86.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.62 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Analyze 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile (CID 118537851) is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C2COC2)C1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is GBQRTHQEBGBEAV-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31N5O3/c32-17-23-15-22(3-6-30(23)39-26-8-10-36(18-26)25-19-38-20-25)27-7-9-33-31-28(27)16-29(34-31)21-1-4-24(5-2-21)35-11-13-37-14-12-35/h1-7,9,15-16,25-26H,8,10-14,18-20H2,(H,33,34)/t26-/m1/s1.
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 521.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).