About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377754) has the molecular formula C18H16ClF2N7O3
and a molecular weight of 451.82 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
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| PubChem CID | 162377754 |
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| Molecular Formula | C18H16ClF2N7O3 |
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| Molecular Weight | 451.82 g/mol |
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| Exact Mass | 451.10 |
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| IUPAC Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
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| SMILES | C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C(F)F)cn2)nnn1C)c1cccnc1Cl |
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| InChI | InChI=1S/C18H16ClF2N7O3/c1-9(11-4-3-7-22-14(11)19)31-18(30)25-16-13(26-27-28(16)2)12-6-5-10(8-23-12)24-17(29)15(20)21/h3-9,15H,1-2H3,(H,24,29)(H,25,30)/t9-/m1/s1 |
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| InChIKey | IWGQMGWHSMPNIK-SECBINFHSA-N |
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| XLogP | 3.44 |
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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 | 6 |
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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 | 451.82 |
| LogP ≤ 5 | 3.44 |
| 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-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377754) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C(F)F)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is IWGQMGWHSMPNIK-SECBINFHSA-N. The full InChI is InChI=1S/C18H16ClF2N7O3/c1-9(11-4-3-7-22-14(11)19)31-18(30)25-16-13(26-27-28(16)2)12-6-5-10(8-23-12)24-17(29)15(20)21/h3-9,15H,1-2H3,(H,24,29)(H,25,30)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 451.82 g/mol, XLogP of 3.44, 6 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-[(2,2-difluoroacetyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).