lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide

C42H55F2LiN8O9S2 — CID 157130503

IUPAClithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
SMILESCCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C.Cc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)ncc1C(=O)O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C21H29FN4O2S.C20H25FN4O4S.CO2.Li.H2O/c1-6-16-12-23-21(24-15(16)4)26-10-9-25(13-19(26)14(2)3)17-7-8-18(22)20(11-17)29(5,27)28;1-12(2)17-11-24(14-5-6-16(21)18(9-14)30(4,28)29)7-8-25(17)20-22-10-15(19(26)27)13(3)23-20;2-1-3;;/h7-8,11-12,14,19H,6,9-10,13H2,1-5H3;5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,26,27);;;1H2/q;;;+1;/p-1/t19-;;;;/m0..../s1
InChIKeyAIZXXNFDHWLHIL-QMKYUQMLSA-M
MW925.02 g/mol
LogP1.86
Rot. Bonds10

About lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide

lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide (PubChem CID 157130503) has the molecular formula C42H55F2LiN8O9S2 and a molecular weight of 925.02 g/mol. Its IUPAC name is lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
PubChem CID157130503
Molecular FormulaC42H55F2LiN8O9S2
Molecular Weight925.02 g/mol
Exact Mass924.37
IUPAC Namelithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
SMILESCCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C.Cc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)ncc1C(=O)O.O=C=O.[Li+].[OH-]
InChIInChI=1S/C21H29FN4O2S.C20H25FN4O4S.CO2.Li.H2O/c1-6-16-12-23-21(24-15(16)4)26-10-9-25(13-19(26)14(2)3)17-7-8-18(22)20(11-17)29(5,27)28;1-12(2)17-11-24(14-5-6-16(21)18(9-14)30(4,28)29)7-8-25(17)20-22-10-15(19(26)27)13(3)23-20;2-1-3;;/h7-8,11-12,14,19H,6,9-10,13H2,1-5H3;5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,26,27);;;1H2/q;;;+1;/p-1/t19-;;;;/m0..../s1
InChIKeyAIZXXNFDHWLHIL-QMKYUQMLSA-M
XLogP1.86
TPSA234.24 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.02
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide?
The IUPAC name of lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide (CID 157130503) is lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide?
The canonical SMILES for lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide is CCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C.Cc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)ncc1C(=O)O.O=C=O.[Li+].[OH-].
What is the InChIKey of lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide?
The InChIKey is AIZXXNFDHWLHIL-QMKYUQMLSA-M. The full InChI is InChI=1S/C21H29FN4O2S.C20H25FN4O4S.CO2.Li.H2O/c1-6-16-12-23-21(24-15(16)4)26-10-9-25(13-19(26)14(2)3)17-7-8-18(22)20(11-17)29(5,27)28;1-12(2)17-11-24(14-5-6-16(21)18(9-14)30(4,28)29)7-8-25(17)20-22-10-15(19(26)27)13(3)23-20;2-1-3;;/h7-8,11-12,14,19H,6,9-10,13H2,1-5H3;5-6,9-10,12,17H,7-8,11H2,1-4H3,(H,26,27);;;1H2/q;;;+1;/p-1/t19-;;;;/m0..../s1.
What are the key properties of lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide?
lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide has a molecular weight of 925.02 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide is sourced from PubChem (CID 157130503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).