About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377809) has the molecular formula C19H18ClF2N7O3
and a molecular weight of 465.85 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
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| PubChem CID | 162377809 |
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| Molecular Formula | C19H18ClF2N7O3 |
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| Molecular Weight | 465.85 g/mol |
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| Exact Mass | 465.11 |
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| IUPAC Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
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| SMILES | C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)CC(F)F)cn2)nnn1C)c1cccnc1Cl |
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| InChI | InChI=1S/C19H18ClF2N7O3/c1-10(12-4-3-7-23-17(12)20)32-19(31)26-18-16(27-28-29(18)2)13-6-5-11(9-24-13)25-15(30)8-14(21)22/h3-7,9-10,14H,8H2,1-2H3,(H,25,30)(H,26,31)/t10-/m1/s1 |
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| InChIKey | XWOCUSTYBQZPJG-SNVBAGLBSA-N |
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| XLogP | 3.83 |
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| TPSA | 123.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 465.85 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377809) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)CC(F)F)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is XWOCUSTYBQZPJG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18ClF2N7O3/c1-10(12-4-3-7-23-17(12)20)32-19(31)26-18-16(27-28-29(18)2)13-6-5-11(9-24-13)25-15(30)8-14(21)22/h3-7,9-10,14H,8H2,1-2H3,(H,25,30)(H,26,31)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 465.85 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-(3,3-difluoropropanoylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).