Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide
C29H23Cl2F6LiN4O5 — CID 158645012
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide
SMILESCOC(=O)c1nc2c(C(F)(F)F)cc(C3=CCCC3)cn2c1Cl.O=C(O)c1nc2c(C(F)(F)F)cc(C3=CCCC3)cn2c1Cl.[Li+].[OH-]
InChIInChI=1S/C15H12ClF3N2O2.C14H10ClF3N2O2.Li.H2O/c1-23-14(22)11-12(16)21-7-9(8-4-2-3-5-8)6-10(13(21)20-11)15(17,18)19;15-11-10(13(21)22)19-12-9(14(16,17)18)5-8(6-20(11)12)7-3-1-2-4-7;;/h4,6-7H,2-3,5H2,1H3;3,5-6H,1-2,4H2,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyIAVVZPQZEBQGOW-UHFFFAOYSA-M
MW699.36 g/mol
LogP5.46
Rot. Bonds4
About Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide
Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide (PubChem CID 158645012) has the molecular formula C29H23Cl2F6LiN4O5 and a molecular weight of 699.36 g/mol. Its IUPAC name is lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide.
Molecular Properties
| Compound Name | Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide |
|---|---|
| PubChem CID | 158645012 |
| Molecular Formula | C29H23Cl2F6LiN4O5 |
| Molecular Weight | 699.36 g/mol |
| Exact Mass | 698.11 |
| IUPAC Name | lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide |
| SMILES | COC(=O)c1nc2c(C(F)(F)F)cc(C3=CCCC3)cn2c1Cl.O=C(O)c1nc2c(C(F)(F)F)cc(C3=CCCC3)cn2c1Cl.[Li+].[OH-] |
| InChI | InChI=1S/C15H12ClF3N2O2.C14H10ClF3N2O2.Li.H2O/c1-23-14(22)11-12(16)21-7-9(8-4-2-3-5-8)6-10(13(21)20-11)15(17,18)19;15-11-10(13(21)22)19-12-9(14(16,17)18)5-8(6-20(11)12)7-3-1-2-4-7;;/h4,6-7H,2-3,5H2,1H3;3,5-6H,1-2,4H2,(H,21,22);;1H2/q;;+1;/p-1 |
| InChIKey | IAVVZPQZEBQGOW-UHFFFAOYSA-M |
| XLogP | 5.46 |
| TPSA | 128.20 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 699.36 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide?
The IUPAC name of Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide (CID 158645012) is lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide.
What is the SMILES notation for Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide?
The canonical SMILES for Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide is COC(=O)c1nc2c(C(F)(F)F)cc(C3=CCCC3)cn2c1Cl.O=C(O)c1nc2c(C(F)(F)F)cc(C3=CCCC3)cn2c1Cl.[Li+].[OH-].
What is the InChIKey of Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide?
The InChIKey is IAVVZPQZEBQGOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClF3N2O2.C14H10ClF3N2O2.Li.H2O/c1-23-14(22)11-12(16)21-7-9(8-4-2-3-5-8)6-10(13(21)20-11)15(17,18)19;15-11-10(13(21)22)19-12-9(14(16,17)18)5-8(6-20(11)12)7-3-1-2-4-7;;/h4,6-7H,2-3,5H2,1H3;3,5-6H,1-2,4H2,(H,21,22);;1H2/q;;+1;/p-1.
What are the key properties of Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide?
Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide has a molecular weight of 699.36 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methyl 3-chloro-6-(cyclopenten-1-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate;hydroxide is sourced from PubChem (CID 158645012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158645012 — identifiers, structure, computed properties (public domain)
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