About N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide
N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide (PubChem CID 145228633) has the molecular formula C23H27N7O
and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide.
Molecular Properties
| Compound Name | N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide |
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| PubChem CID | 145228633 |
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| Molecular Formula | C23H27N7O |
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| Molecular Weight | 417.52 g/mol |
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| Exact Mass | 417.23 |
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| IUPAC Name | N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide |
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| SMILES | [H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC=O)c2C)cnc1NC1CCN(C)CC1 |
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| InChI | InChI=1S/C23H27N7O/c1-16-21(28-30(23(16)26-15-31)20-6-4-3-5-7-20)18-12-17(13-24)22(25-14-18)27-19-8-10-29(2)11-9-19/h3-7,12-15,19,24H,8-11H2,1-2H3,(H,25,27)(H,26,31)/b24-13+ |
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| InChIKey | JTRQLODNKDQGJJ-ZMOGYAJESA-N |
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| XLogP | 3.31 |
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| TPSA | 98.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 417.52 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
The IUPAC name of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide (CID 145228633) is N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide.
What is the SMILES notation for N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
The canonical SMILES for N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide is [H]/N=C/c1cc(-c2nn(-c3ccccc3)c(NC=O)c2C)cnc1NC1CCN(C)CC1.
What is the InChIKey of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
The InChIKey is JTRQLODNKDQGJJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H27N7O/c1-16-21(28-30(23(16)26-15-31)20-6-4-3-5-7-20)18-12-17(13-24)22(25-14-18)27-19-8-10-29(2)11-9-19/h3-7,12-15,19,24H,8-11H2,1-2H3,(H,25,27)(H,26,31)/b24-13+.
What are the key properties of N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide?
N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide has a molecular weight of 417.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]formamide is sourced from PubChem (CID 145228633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).