About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377628) has the molecular formula C25H25ClF3N7O3
and a molecular weight of 563.97 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate |
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| PubChem CID | 162377628 |
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| Molecular Formula | C25H25ClF3N7O3 |
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| Molecular Weight | 563.97 g/mol |
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| Exact Mass | 563.17 |
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| IUPAC Name | [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate |
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| SMILES | C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C(F)(F)F)CC4(CCC4)C3)cn2)nnn1C)c1cccnc1Cl |
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| InChI | InChI=1S/C25H25ClF3N7O3/c1-14(16-5-3-10-30-19(16)26)39-22(38)33-20-18(34-35-36(20)2)17-7-6-15(11-31-17)32-21(37)24(25(27,28)29)12-23(13-24)8-4-9-23/h3,5-7,10-11,14H,4,8-9,12-13H2,1-2H3,(H,32,37)(H,33,38)/t14-/m1/s1 |
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| InChIKey | GOAYUACGGGFGIM-CQSZACIVSA-N |
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| XLogP | 5.69 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.97 |
| LogP ≤ 5 | 5.69 |
| 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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Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377628) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C(F)(F)F)CC4(CCC4)C3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is GOAYUACGGGFGIM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c1-14(16-5-3-10-30-19(16)26)39-22(38)33-20-18(34-35-36(20)2)17-7-6-15(11-31-17)32-21(37)24(25(27,28)29)12-23(13-24)8-4-9-23/h3,5-7,10-11,14H,4,8-9,12-13H2,1-2H3,(H,32,37)(H,33,38)/t14-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 563.97 g/mol, XLogP of 5.69, 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-[3-methyl-5-[5-[[2-(trifluoromethyl)spiro[3.3]heptane-2-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).