About N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine
N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine (PubChem CID 58997190) has the molecular formula C29H30ClFN4
and a molecular weight of 489.04 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine.
Molecular Properties
| Compound Name | N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine |
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| PubChem CID | 58997190 |
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| Molecular Formula | C29H30ClFN4 |
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| Molecular Weight | 489.04 g/mol |
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| Exact Mass | 488.21 |
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| IUPAC Name | N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine |
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| SMILES | Cc1cc(Cl)cnc1CN(CCc1ccccn1)Cc1ncccc1C(C)(C)c1ccc(F)cc1 |
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| InChI | InChI=1S/C29H30ClFN4/c1-21-17-23(30)18-34-27(21)19-35(16-13-25-7-4-5-14-32-25)20-28-26(8-6-15-33-28)29(2,3)22-9-11-24(31)12-10-22/h4-12,14-15,17-18H,13,16,19-20H2,1-3H3 |
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| InChIKey | ZOXNPJOSIDEGCI-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 41.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.04 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine?
The IUPAC name of N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine (CID 58997190) is N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine is Cc1cc(Cl)cnc1CN(CCc1ccccn1)Cc1ncccc1C(C)(C)c1ccc(F)cc1.
What is the InChIKey of N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine?
The InChIKey is ZOXNPJOSIDEGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4/c1-21-17-23(30)18-34-27(21)19-35(16-13-25-7-4-5-14-32-25)20-28-26(8-6-15-33-28)29(2,3)22-9-11-24(31)12-10-22/h4-12,14-15,17-18H,13,16,19-20H2,1-3H3.
What are the key properties of N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine?
N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine has a molecular weight of 489.04 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-2-pyridinyl)methyl]-N-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 58997190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).