About 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578579) has the molecular formula C28H27ClFN3O3
and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid |
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| PubChem CID | 139578579 |
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| Molecular Formula | C28H27ClFN3O3 |
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| Molecular Weight | 507.99 g/mol |
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| Exact Mass | 507.17 |
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| IUPAC Name | 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-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(Cl)c2cnn(Cc3ccc(C4=CCCC4)c(F)c3)c12 |
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| InChI | InChI=1S/C28H27ClFN3O3/c29-23-8-7-21(26(34)32-19-12-28(13-19)10-18(11-28)27(35)36)25-22(23)14-31-33(25)15-16-5-6-20(24(30)9-16)17-3-1-2-4-17/h3,5-9,14,18-19H,1-2,4,10-13,15H2,(H,32,34)(H,35,36) |
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| InChIKey | WQMQAFZDBJZDLX-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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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 | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.99 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578579) is 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4=CCCC4)c(F)c3)c12.
What is the InChIKey of 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is WQMQAFZDBJZDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O3/c29-23-8-7-21(26(34)32-19-12-28(13-19)10-18(11-28)27(35)36)25-22(23)14-31-33(25)15-16-5-6-20(24(30)9-16)17-3-1-2-4-17/h3,5-9,14,18-19H,1-2,4,10-13,15H2,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 507.99 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).