About N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide (PubChem CID 87237985) has the molecular formula C25H27Cl3N4O
and a molecular weight of 505.88 g/mol. Its IUPAC name is N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide |
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| PubChem CID | 87237985 |
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| Molecular Formula | C25H27Cl3N4O |
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| Molecular Weight | 505.88 g/mol |
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| Exact Mass | 504.13 |
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| IUPAC Name | N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide |
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| SMILES | CNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)nc1 |
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| InChI | InChI=1S/C25H27Cl3N4O/c1-25(2,3)22-8-6-17(13-30-22)15-32(10-9-16-5-7-19(26)20(27)11-16)24(33)18-12-23(28)31-14-21(18)29-4/h5-8,11-14,29H,9-10,15H2,1-4H3 |
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| InChIKey | WUBLGOUJUKMMOK-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 58.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.88 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?
The IUPAC name of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide (CID 87237985) is N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide is CNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)nc1.
What is the InChIKey of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?
The InChIKey is WUBLGOUJUKMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O/c1-25(2,3)22-8-6-17(13-30-22)15-32(10-9-16-5-7-19(26)20(27)11-16)24(33)18-12-23(28)31-14-21(18)29-4/h5-8,11-14,29H,9-10,15H2,1-4H3.
What are the key properties of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?
N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide has a molecular weight of 505.88 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87237985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).