About [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 58885824) has the molecular formula C30H33F3N4O2
and a molecular weight of 538.61 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| PubChem CID | 58885824 |
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| Molecular Formula | C30H33F3N4O2 |
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| Molecular Weight | 538.61 g/mol |
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| Exact Mass | 538.26 |
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| IUPAC Name | [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| SMILES | CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1ccccc1C(F)(F)F |
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| InChI | InChI=1S/C30H33F3N4O2/c1-20(25-8-2-3-9-26(25)30(31,32)33)39-27-17-23(18-35-28(27)34)21-10-12-22(13-11-21)29(38)37-16-6-7-24(37)19-36-14-4-5-15-36/h2-3,8-13,17-18,20,24H,4-7,14-16,19H2,1H3,(H2,34,35)/t20?,24-/m1/s1 |
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| InChIKey | OTPAWWUJCRAEPX-PIFIWZBESA-N |
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| XLogP | 6.19 |
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| TPSA | 71.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 538.61 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 58885824) is [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cnc1N)c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OTPAWWUJCRAEPX-PIFIWZBESA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-20(25-8-2-3-9-26(25)30(31,32)33)39-27-17-23(18-35-28(27)34)21-10-12-22(13-11-21)29(38)37-16-6-7-24(37)19-36-14-4-5-15-36/h2-3,8-13,17-18,20,24H,4-7,14-16,19H2,1H3,(H2,34,35)/t20?,24-/m1/s1.
What are the key properties of [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 538.61 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58885824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).