About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377665) has the molecular formula C23H16F6N8O3
and a molecular weight of 566.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
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| PubChem CID | 162377665 |
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| Molecular Formula | C23H16F6N8O3 |
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| Molecular Weight | 566.42 g/mol |
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| Exact Mass | 566.12 |
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| IUPAC Name | [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate |
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| SMILES | C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3F)cn2)nnn1C)c1cc(F)cnc1F |
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| InChI | InChI=1S/C23H16F6N8O3/c1-10(14-7-11(24)8-31-18(14)25)40-22(39)34-20-17(35-36-37(20)2)15-5-3-12(9-30-15)32-21(38)13-4-6-16(23(27,28)29)33-19(13)26/h3-10H,1-2H3,(H,32,38)(H,34,39)/t10-/m1/s1 |
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| InChIKey | UXONGOWYKPJFAO-SNVBAGLBSA-N |
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| XLogP | 4.67 |
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| TPSA | 136.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.42 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377665) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3F)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is UXONGOWYKPJFAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H16F6N8O3/c1-10(14-7-11(24)8-31-18(14)25)40-22(39)34-20-17(35-36-37(20)2)15-5-3-12(9-30-15)32-21(38)13-4-6-16(23(27,28)29)33-19(13)26/h3-10H,1-2H3,(H,32,38)(H,34,39)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 566.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).