About 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile
6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 163298610) has the molecular formula C23H16ClF3N6O
and a molecular weight of 484.87 g/mol. Its IUPAC name is 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile |
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| PubChem CID | 163298610 |
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| Molecular Formula | C23H16ClF3N6O |
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| Molecular Weight | 484.87 g/mol |
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| Exact Mass | 484.10 |
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| IUPAC Name | 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile |
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| SMILES | C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1nc(C2CC2)cnc1-c1ccc(C#N)cn1 |
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| InChI | InChI=1S/C23H16ClF3N6O/c1-11(31-22-33-17-6-14(23(25,26)27)15(24)7-19(17)34-22)20-21(16-5-2-12(8-28)9-29-16)30-10-18(32-20)13-3-4-13/h2,5-7,9-11,13H,3-4H2,1H3,(H,31,33)/t11-/m0/s1 |
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| InChIKey | WWOKEPGPXZBMRL-NSHDSACASA-N |
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| XLogP | 6.27 |
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| TPSA | 100.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.87 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile (CID 163298610) is 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile is C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1nc(C2CC2)cnc1-c1ccc(C#N)cn1.
What is the InChIKey of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is WWOKEPGPXZBMRL-NSHDSACASA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c1-11(31-22-33-17-6-14(23(25,26)27)15(24)7-19(17)34-22)20-21(16-5-2-12(8-28)9-29-16)30-10-18(32-20)13-3-4-13/h2,5-7,9-11,13H,3-4H2,1H3,(H,31,33)/t11-/m0/s1.
What are the key properties of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?
6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 484.87 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163298610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).