lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide

C37H43F2LiN6O7 — CID 158483066

IUPAClithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)O)c(F)c1.[Li+].[OH-]
InChIInChI=1S/C19H22FN3O3.C18H20FN3O3.Li.H2O/c1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12;19-14-7-12(5-6-13(14)18(24)25)16-17(20)21-8-15(22-16)11-3-1-10(9-23)2-4-11;;/h6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22);5-8,10-11,23H,1-4,9H2,(H2,20,21)(H,24,25);;1H2/q;;+1;/p-1
InChIKeyHHTJVHDRCIUQEC-UHFFFAOYSA-M
MW728.72 g/mol
LogP2.57
Rot. Bonds8

About lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide

lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide (PubChem CID 158483066) has the molecular formula C37H43F2LiN6O7 and a molecular weight of 728.72 g/mol. Its IUPAC name is lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide.

Molecular Properties

Compound Namelithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide
PubChem CID158483066
Molecular FormulaC37H43F2LiN6O7
Molecular Weight728.72 g/mol
Exact Mass728.33
IUPAC Namelithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)O)c(F)c1.[Li+].[OH-]
InChIInChI=1S/C19H22FN3O3.C18H20FN3O3.Li.H2O/c1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12;19-14-7-12(5-6-13(14)18(24)25)16-17(20)21-8-15(22-16)11-3-1-10(9-23)2-4-11;;/h6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22);5-8,10-11,23H,1-4,9H2,(H2,20,21)(H,24,25);;1H2/q;;+1;/p-1
InChIKeyHHTJVHDRCIUQEC-UHFFFAOYSA-M
XLogP2.57
TPSA237.66 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.72
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide with MolForge

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Related Compounds

4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
CID 124191959
4-[3-Amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118723893
Methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
CID 140885318
methyl 3-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045405
methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118054642
4-[5-Amino-6-[4-(morpholine-4-carbonyl)phenyl]pyrazin-2-yl]benzoic acid
CID 172433259
4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-carboxylic acid
CID 90313349
4-[3-Amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid
CID 126472671
4-[3-Amino-6-(3-fluorophenyl)pyrazin-2-yl]benzoic acid
CID 126472797
4-[3-Amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid
CID 126473738
4-[3-(6-Amino-pyridin-3-ylethynyl)-2-ethyl-pyridin-4-yl]-2-fluoro-benzoic acid methyl ester
CID 58235283

Frequently Asked Questions

What is the IUPAC name of lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide?
The IUPAC name of lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide (CID 158483066) is lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide.
What is the SMILES notation for lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide?
The canonical SMILES for lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide is COC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)O)c(F)c1.[Li+].[OH-].
What is the InChIKey of lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide?
The InChIKey is HHTJVHDRCIUQEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22FN3O3.C18H20FN3O3.Li.H2O/c1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12;19-14-7-12(5-6-13(14)18(24)25)16-17(20)21-8-15(22-16)11-3-1-10(9-23)2-4-11;;/h6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22);5-8,10-11,23H,1-4,9H2,(H2,20,21)(H,24,25);;1H2/q;;+1;/p-1.
What are the key properties of lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide?
lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide has a molecular weight of 728.72 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;hydroxide is sourced from PubChem (CID 158483066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).