About 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 140535100) has the molecular formula C29H39N7O3
and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide |
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| PubChem CID | 140535100 |
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| Molecular Formula | C29H39N7O3 |
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| Molecular Weight | 533.68 g/mol |
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| Exact Mass | 533.31 |
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| IUPAC Name | 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide |
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| SMILES | Cc1ccnc(CC[C@@H](C)N2CCC(N(Cc3cccc(C#N)n3)C(=O)NC3CCOCC3)CC2)c1C(N)=O |
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| InChI | InChI=1S/C29H39N7O3/c1-20-8-13-32-26(27(20)28(31)37)7-6-21(2)35-14-9-25(10-15-35)36(19-24-5-3-4-23(18-30)33-24)29(38)34-22-11-16-39-17-12-22/h3-5,8,13,21-22,25H,6-7,9-12,14-17,19H2,1-2H3,(H2,31,37)(H,34,38)/t21-/m1/s1 |
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| InChIKey | XTMURBZMSRDMAF-OAQYLSRUSA-N |
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| XLogP | 2.93 |
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| TPSA | 137.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 533.68 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 140535100) is 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is Cc1ccnc(CC[C@@H](C)N2CCC(N(Cc3cccc(C#N)n3)C(=O)NC3CCOCC3)CC2)c1C(N)=O.
What is the InChIKey of 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is XTMURBZMSRDMAF-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-20-8-13-32-26(27(20)28(31)37)7-6-21(2)35-14-9-25(10-15-35)36(19-24-5-3-4-23(18-30)33-24)29(38)34-22-11-16-39-17-12-22/h3-5,8,13,21-22,25H,6-7,9-12,14-17,19H2,1-2H3,(H2,31,37)(H,34,38)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 140535100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).