About 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549695) has the molecular formula C26H28F3N3O5
and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid |
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| PubChem CID | 164549695 |
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| Molecular Formula | C26H28F3N3O5 |
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| Molecular Weight | 519.52 g/mol |
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| Exact Mass | 519.20 |
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| IUPAC Name | 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid |
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| SMILES | CC[C@H](C)n1c(CCOc2ccnc(OC)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F |
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| InChI | InChI=1S/C26H28F3N3O5/c1-4-16(2)32-18(10-12-37-19-9-11-30-23(15-19)36-3)6-8-22(32)25(35)31-21-13-17(14-24(33)34)5-7-20(21)26(27,28)29/h5-9,11,13,15-16H,4,10,12,14H2,1-3H3,(H,31,35)(H,33,34)/t16-/m0/s1 |
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| InChIKey | LDESMYIWEVZVNS-INIZCTEOSA-N |
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| XLogP | 5.38 |
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| TPSA | 102.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.52 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549695) is 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC[C@H](C)n1c(CCOc2ccnc(OC)c2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is LDESMYIWEVZVNS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c1-4-16(2)32-18(10-12-37-19-9-11-30-23(15-19)36-3)6-8-22(32)25(35)31-21-13-17(14-24(33)34)5-7-20(21)26(27,28)29/h5-9,11,13,15-16H,4,10,12,14H2,1-3H3,(H,31,35)(H,33,34)/t16-/m0/s1.
What are the key properties of 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 519.52 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2S)-butan-2-yl]-5-[2-[(2-methoxy-4-pyridinyl)oxy]ethyl]pyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).