lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide

C59H57F3ILiN12O10 — CID 158669486

IUPAClithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide
SMILESCOC(=O)c1ccccc1I.COC(=O)c1ccccc1NC(=O)C(N)Cn1ccc(-c2ccc(F)cc2)n1.NC(=O)C(N)Cn1ccc(-c2ccc(F)cc2)n1.NC(Cn1ccc(-c2ccc(F)cc2)n1)C(=O)Nc1ccccc1C(=O)O.[Li+].[OH-]
InChIInChI=1S/C20H19FN4O3.C19H17FN4O3.C12H13FN4O.C8H7IO2.Li.H2O/c1-28-20(27)15-4-2-3-5-18(15)23-19(26)16(22)12-25-11-10-17(24-25)13-6-8-14(21)9-7-13;20-13-7-5-12(6-8-13)16-9-10-24(23-16)11-15(21)18(25)22-17-4-2-1-3-14(17)19(26)27;13-9-3-1-8(2-4-9)11-5-6-17(16-11)7-10(14)12(15)18;1-11-8(10)6-4-2-3-5-7(6)9;;/h2-11,16H,12,22H2,1H3,(H,23,26);1-10,15H,11,21H2,(H,22,25)(H,26,27);1-6,10H,7,14H2,(H2,15,18);2-5H,1H3;;1H2/q;;;;+1;/p-1
InChIKeyIDTSIFSPBNGTFV-UHFFFAOYSA-M
MW1285.02 g/mol
LogP4.20
Rot. Bonds17

About lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide

lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide (PubChem CID 158669486) has the molecular formula C59H57F3ILiN12O10 and a molecular weight of 1285.02 g/mol. Its IUPAC name is lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide.

Molecular Properties

Compound Namelithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide
PubChem CID158669486
Molecular FormulaC59H57F3ILiN12O10
Molecular Weight1285.02 g/mol
Exact Mass1284.35
IUPAC Namelithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide
SMILESCOC(=O)c1ccccc1I.COC(=O)c1ccccc1NC(=O)C(N)Cn1ccc(-c2ccc(F)cc2)n1.NC(=O)C(N)Cn1ccc(-c2ccc(F)cc2)n1.NC(Cn1ccc(-c2ccc(F)cc2)n1)C(=O)Nc1ccccc1C(=O)O.[Li+].[OH-]
InChIInChI=1S/C20H19FN4O3.C19H17FN4O3.C12H13FN4O.C8H7IO2.Li.H2O/c1-28-20(27)15-4-2-3-5-18(15)23-19(26)16(22)12-25-11-10-17(24-25)13-6-8-14(21)9-7-13;20-13-7-5-12(6-8-13)16-9-10-24(23-16)11-15(21)18(25)22-17-4-2-1-3-14(17)19(26)27;13-9-3-1-8(2-4-9)11-5-6-17(16-11)7-10(14)12(15)18;1-11-8(10)6-4-2-3-5-7(6)9;;/h2-11,16H,12,22H2,1H3,(H,23,26);1-10,15H,11,21H2,(H,22,25)(H,26,27);1-6,10H,7,14H2,(H2,15,18);2-5H,1H3;;1H2/q;;;;+1;/p-1
InChIKeyIDTSIFSPBNGTFV-UHFFFAOYSA-M
XLogP4.20
TPSA352.71 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.02
LogP ≤ 54.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide with MolForge

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Related Compounds

2-[[2-Amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
CID 17751593
Methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate
CID 57576788
4-amino-1-(4-benzoylcyclohexyl)butan-1-one;4-benzoylcyclohexane-1-carboxylic acid;N-[4-(4-benzoylcyclohexyl)-4-oxobutyl]-1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;tert-butyl N-(2-aminoethyl)carbamate;ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate;1-fluoro-3-iodobenzene;1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid;methane;hydrochloride
CID 158344802
benzyl (3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidine-1-carboxylate;2,6-difluoro-4-(2-methylpyrazol-3-yl)benzoic acid;N-[4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2,6-difluoro-4-(2-methylpyrazol-3-yl)benzamide
CID 157764689
sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide
CID 159005845
Ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
CID 159480129
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate
CID 159672908
benzyl (3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidine-1-carboxylate;N-[4-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 160060917
4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid;(Z)-2,5-diimino-5-(2-methylpyrazol-3-yl)pent-3-enal
CID 162752202
benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
CID 163780700
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;deuteriomethylphosphane;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;methane
CID 167575695
Methyl 2-({1-[hydroxy(3-iodophenyl)methyl]pyrazol-3-yl}carbonylamino)benzoate
CID 3937118

Frequently Asked Questions

What is the IUPAC name of lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide?
The IUPAC name of lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide (CID 158669486) is lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide.
What is the SMILES notation for lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide?
The canonical SMILES for lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide is COC(=O)c1ccccc1I.COC(=O)c1ccccc1NC(=O)C(N)Cn1ccc(-c2ccc(F)cc2)n1.NC(=O)C(N)Cn1ccc(-c2ccc(F)cc2)n1.NC(Cn1ccc(-c2ccc(F)cc2)n1)C(=O)Nc1ccccc1C(=O)O.[Li+].[OH-].
What is the InChIKey of lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide?
The InChIKey is IDTSIFSPBNGTFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19FN4O3.C19H17FN4O3.C12H13FN4O.C8H7IO2.Li.H2O/c1-28-20(27)15-4-2-3-5-18(15)23-19(26)16(22)12-25-11-10-17(24-25)13-6-8-14(21)9-7-13;20-13-7-5-12(6-8-13)16-9-10-24(23-16)11-15(21)18(25)22-17-4-2-1-3-14(17)19(26)27;13-9-3-1-8(2-4-9)11-5-6-17(16-11)7-10(14)12(15)18;1-11-8(10)6-4-2-3-5-7(6)9;;/h2-11,16H,12,22H2,1H3,(H,23,26);1-10,15H,11,21H2,(H,22,25)(H,26,27);1-6,10H,7,14H2,(H2,15,18);2-5H,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide?
lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide has a molecular weight of 1285.02 g/mol, XLogP of 4.20, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide is sourced from PubChem (CID 158669486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).