About 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118551892) has the molecular formula C31H30FN5O4
and a molecular weight of 555.61 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
Molecular Properties
| Compound Name | 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile |
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| PubChem CID | 118551892 |
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| Molecular Formula | C31H30FN5O4 |
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| Molecular Weight | 555.61 g/mol |
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| Exact Mass | 555.23 |
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| IUPAC Name | 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile |
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| SMILES | N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1 |
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| InChI | InChI=1S/C31H30FN5O4/c32-25-16-20(1-3-28(25)36-11-13-40-14-12-36)27-17-24-26(35-27)5-8-34-31(24)21-2-4-29(22(15-21)18-33)41-23-6-9-37(10-7-23)30(39)19-38/h1-5,8,15-17,23,35,38H,6-7,9-14,19H2 |
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| InChIKey | RVLIYDNUMIEIGV-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 114.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.61 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118551892) is 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is RVLIYDNUMIEIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c32-25-16-20(1-3-28(25)36-11-13-40-14-12-36)27-17-24-26(35-27)5-8-34-31(24)21-2-4-29(22(15-21)18-33)41-23-6-9-37(10-7-23)30(39)19-38/h1-5,8,15-17,23,35,38H,6-7,9-14,19H2.
What are the key properties of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 555.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118551892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).