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

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 Namelithium;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 CID158838437
Molecular FormulaC59H49Cl4FLiN9O6
Molecular Weight1148.86 g/mol
Exact Mass1146.28
IUPAC Namelithium;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
XLogP10.39
TPSA217.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.86
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane
CID 158440791
5-(aminomethyl)-6-methyl-4-(trifluoromethyl)pyridin-2-amine;N-[[6-amino-2-methyl-4-(trifluoromethyl)-3-pyridinyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 159581838
6-(aminomethyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridin-1-amine;N-[[1-amino-3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
CID 161230526
2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-N-[[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanamine
CID 161684150
5-(aminomethyl)-6-methylpyridin-2-amine;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157058245
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate
CID 157072364
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]pyridine-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;methane;methyl 2-[[2-chloro-1-(2-trimethylsilylethoxymethyl)indol-5-yl]methyl]pyridine-4-carboxylate
CID 157122465
bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
CID 157156393
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxamide;2-[[8-(azidomethyl)-3-chloroquinolin-6-yl]methyl]pyridine-4-carboxylic acid
CID 157177187
5-(aminochloranuidylmethyl)-6-methylpyridin-2-amine;bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide);methyl 2-[(3-chloro-5-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 157179294
lithium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate;hydroxide;hydrate
CID 157182757
5-(aminomethyl)-6-methylpyridin-2-amine;bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157225243

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).