About 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578661) has the molecular formula C30H26F3N3O3
and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid |
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| PubChem CID | 139578661 |
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| Molecular Formula | C30H26F3N3O3 |
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| Molecular Weight | 533.55 g/mol |
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| Exact Mass | 533.19 |
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| IUPAC Name | 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid |
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| SMILES | O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccnc(C(F)F)c4)cc3)c12 |
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| InChI | InChI=1S/C30H26F3N3O3/c31-24-6-5-23(28(37)35-21-14-30(15-21)12-20(13-30)29(38)39)26-22(24)8-10-36(26)16-17-1-3-18(4-2-17)19-7-9-34-25(11-19)27(32)33/h1-11,20-21,27H,12-16H2,(H,35,37)(H,38,39) |
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| InChIKey | KDEWYUUYBQOILU-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 84.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 533.55 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578661) is 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccnc(C(F)F)c4)cc3)c12.
What is the InChIKey of 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is KDEWYUUYBQOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c31-24-6-5-23(28(37)35-21-14-30(15-21)12-20(13-30)29(38)39)26-22(24)8-10-36(26)16-17-1-3-18(4-2-17)19-7-9-34-25(11-19)27(32)33/h1-11,20-21,27H,12-16H2,(H,35,37)(H,38,39).
What are the key properties of 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 533.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).