lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide

C105H89BBrF3LiN17O15 — CID 159362494

IUPAClithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide
SMILESOB(O)C1=NCC=C1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC)cc5n4CCOC)c(Br)c3)n2)c(F)c1.[Li+].[OH-]
InChIInChI=1S/C35H29FN6O4.C34H27FN6O4.C32H26BrFN4O4.C4H6BNO2.Li.H2O/c1-37-26-11-9-25(28(36)20-26)21-46-34-6-4-5-29(40-34)23-8-7-22(27(17-23)30-13-14-38-41-30)19-33-39-31-12-10-24(35(43)45-3)18-32(31)42(33)15-16-44-2;1-36-25-10-8-24(27(35)19-25)20-45-33-5-3-4-28(39-33)22-7-6-21(26(16-22)29-12-13-37-40-29)18-32-38-30-11-9-23(34(42)43)17-31(30)41(32)14-15-44-2;1-35-24-11-9-23(26(34)18-24)19-42-31-6-4-5-27(37-31)21-8-7-20(25(33)15-21)17-30-36-28-12-10-22(32(39)41-3)16-29(28)38(30)13-14-40-2;7-5(8)4-2-1-3-6-4;;/h4-14,17-18,20H,15-16,19,21H2,2-3H3,(H,38,41);3-13,16-17,19H,14-15,18,20H2,2H3,(H,37,40)(H,42,43);4-12,15-16,18H,13-14,17,19H2,2-3H3;1-2,7-8H,3H2;;1H2/q;;;;+1;/p-1
InChIKeyLISGAYMLOXHCEK-UHFFFAOYSA-M
MW1983.62 g/mol
LogP16.46
Rot. Bonds33

About lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide

lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide (PubChem CID 159362494) has the molecular formula C105H89BBrF3LiN17O15 and a molecular weight of 1983.62 g/mol. Its IUPAC name is lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide.

Molecular Properties

Compound Namelithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide
PubChem CID159362494
Molecular FormulaC105H89BBrF3LiN17O15
Molecular Weight1983.62 g/mol
Exact Mass1981.61
IUPAC Namelithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide
SMILESOB(O)C1=NCC=C1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC)cc5n4CCOC)c(Br)c3)n2)c(F)c1.[Li+].[OH-]
InChIInChI=1S/C35H29FN6O4.C34H27FN6O4.C32H26BrFN4O4.C4H6BNO2.Li.H2O/c1-37-26-11-9-25(28(36)20-26)21-46-34-6-4-5-29(40-34)23-8-7-22(27(17-23)30-13-14-38-41-30)19-33-39-31-12-10-24(35(43)45-3)18-32(31)42(33)15-16-44-2;1-36-25-10-8-24(27(35)19-25)20-45-33-5-3-4-28(39-33)22-7-6-21(26(16-22)29-12-13-37-40-29)18-32-38-30-11-9-23(34(42)43)17-31(30)41(32)14-15-44-2;1-35-24-11-9-23(26(34)18-24)19-42-31-6-4-5-27(37-31)21-8-7-20(25(33)15-21)17-30-36-28-12-10-22(32(39)41-3)16-29(28)38(30)13-14-40-2;7-5(8)4-2-1-3-6-4;;/h4-14,17-18,20H,15-16,19,21H2,2-3H3,(H,38,41);3-13,16-17,19H,14-15,18,20H2,2H3,(H,37,40)(H,42,43);4-12,15-16,18H,13-14,17,19H2,2-3H3;1-2,7-8H,3H2;;1H2/q;;;;+1;/p-1
InChIKeyLISGAYMLOXHCEK-UHFFFAOYSA-M
XLogP16.46
TPSA390.67 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001983.62
LogP ≤ 516.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide?
The IUPAC name of lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide (CID 159362494) is lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide.
What is the SMILES notation for lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide?
The canonical SMILES for lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide is OB(O)C1=NCC=C1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC)cc5n4CCOC)c(-c4ccn[nH]4)c3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)OC)cc5n4CCOC)c(Br)c3)n2)c(F)c1.[Li+].[OH-].
What is the InChIKey of lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide?
The InChIKey is LISGAYMLOXHCEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H29FN6O4.C34H27FN6O4.C32H26BrFN4O4.C4H6BNO2.Li.H2O/c1-37-26-11-9-25(28(36)20-26)21-46-34-6-4-5-29(40-34)23-8-7-22(27(17-23)30-13-14-38-41-30)19-33-39-31-12-10-24(35(43)45-3)18-32(31)42(33)15-16-44-2;1-36-25-10-8-24(27(35)19-25)20-45-33-5-3-4-28(39-33)22-7-6-21(26(16-22)29-12-13-37-40-29)18-32-38-30-11-9-23(34(42)43)17-31(30)41(32)14-15-44-2;1-35-24-11-9-23(26(34)18-24)19-42-31-6-4-5-27(37-31)21-8-7-20(25(33)15-21)17-30-36-28-12-10-22(32(39)41-3)16-29(28)38(30)13-14-40-2;7-5(8)4-2-1-3-6-4;;/h4-14,17-18,20H,15-16,19,21H2,2-3H3,(H,38,41);3-13,16-17,19H,14-15,18,20H2,2H3,(H,37,40)(H,42,43);4-12,15-16,18H,13-14,17,19H2,2-3H3;1-2,7-8H,3H2;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide?
lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide has a molecular weight of 1983.62 g/mol, XLogP of 16.46, 33 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;methyl 2-[[2-bromo-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2H-pyrrol-5-ylboronic acid;hydroxide is sourced from PubChem (CID 159362494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).