About 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463378) has the molecular formula C29H30N6O3
and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
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| PubChem CID | 90463378 |
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| Molecular Formula | C29H30N6O3 |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.24 |
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| IUPAC Name | 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1 |
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| InChI | InChI=1S/C29H30N6O3/c1-19-2-3-22(32-28(37)20-4-7-31-25(12-20)29(18-30)5-6-29)15-24(19)21-13-26(34-8-10-38-11-9-34)33-27(14-21)35-16-23(36)17-35/h2-4,7,12-15,23,36H,5-6,8-11,16-17H2,1H3,(H,32,37) |
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| InChIKey | GUBSVMMBRGVGCD-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 114.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463378) is 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is GUBSVMMBRGVGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-19-2-3-22(32-28(37)20-4-7-31-25(12-20)29(18-30)5-6-29)15-24(19)21-13-26(34-8-10-38-11-9-34)33-27(14-21)35-16-23(36)17-35/h2-4,7,12-15,23,36H,5-6,8-11,16-17H2,1H3,(H,32,37).
What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).