Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
C59H49Cl4FLiN9O6 — CID 158838437
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
SMILESC.COC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1ccc2ncc(Cl)cn12)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C24H17Cl2N5O.C17H13ClN2O2.C16H11ClN2O2.CH3F.CH4.Li.H2O/c25-18-9-17-7-15(1-3-22(17)28-11-18)8-20-10-16(5-6-27-20)24(32)30-13-21-2-4-23-29-12-19(26)14-31(21)23;1-22-17(21)12-4-5-19-15(9-12)7-11-2-3-16-13(6-11)8-14(18)10-20-16;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-2;;;/h1-7,9-12,14H,8,13H2,(H,30,32);2-6,8-10H,7H2,1H3;1-5,7-9H,6H2,(H,20,21);1H3;1H4;;1H2/q;;;;;+1;/p-1/i;;;1D;;;
InChIKeyIXXWHWBQHPGFNZ-ZISLHFOPSA-M
MW1148.86 g/mol
LogP10.39
Rot. Bonds11
About Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide (PubChem CID 158838437) has the molecular formula C59H49Cl4FLiN9O6 and a molecular weight of 1148.86 g/mol. Its IUPAC name is lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide.
Molecular Properties
| Compound Name | Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide |
|---|---|
| PubChem CID | 158838437 |
| Molecular Formula | C59H49Cl4FLiN9O6 |
| Molecular Weight | 1148.86 g/mol |
| Exact Mass | 1146.28 |
| IUPAC Name | lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide |
| SMILES | C.COC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1ccc2ncc(Cl)cn12)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.[2H]CF.[Li+].[OH-] |
| InChI | InChI=1S/C24H17Cl2N5O.C17H13ClN2O2.C16H11ClN2O2.CH3F.CH4.Li.H2O/c25-18-9-17-7-15(1-3-22(17)28-11-18)8-20-10-16(5-6-27-20)24(32)30-13-21-2-4-23-29-12-19(26)14-31(21)23;1-22-17(21)12-4-5-19-15(9-12)7-11-2-3-16-13(6-11)8-14(18)10-20-16;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-2;;;/h1-7,9-12,14H,8,13H2,(H,30,32);2-6,8-10H,7H2,1H3;1-5,7-9H,6H2,(H,20,21);1H3;1H4;;1H2/q;;;;;+1;/p-1/i;;;1D;;; |
| InChIKey | IXXWHWBQHPGFNZ-ZISLHFOPSA-M |
| XLogP | 10.39 |
| TPSA | 217.34 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 80 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1148.86 |
| LogP ≤ 5 | 10.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
The IUPAC name of Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide (CID 158838437) is lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide.
What is the SMILES notation for Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
The canonical SMILES for Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide is C.COC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1ccc2ncc(Cl)cn12)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.[2H]CF.[Li+].[OH-].
What is the InChIKey of Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
The InChIKey is IXXWHWBQHPGFNZ-ZISLHFOPSA-M. The full InChI is InChI=1S/C24H17Cl2N5O.C17H13ClN2O2.C16H11ClN2O2.CH3F.CH4.Li.H2O/c25-18-9-17-7-15(1-3-22(17)28-11-18)8-20-10-16(5-6-27-20)24(32)30-13-21-2-4-23-29-12-19(26)14-31(21)23;1-22-17(21)12-4-5-19-15(9-12)7-11-2-3-16-13(6-11)8-14(18)10-20-16;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;1-2;;;/h1-7,9-12,14H,8,13H2,(H,30,32);2-6,8-10H,7H2,1H3;1-5,7-9H,6H2,(H,20,21);1H3;1H4;;1H2/q;;;;;+1;/p-1/i;;;1D;;;.
What are the key properties of Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide?
Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide has a molecular weight of 1148.86 g/mol, XLogP of 10.39, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide is sourced from PubChem (CID 158838437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158838437 — identifiers, structure, computed properties (public domain)
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