acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid

C103H92BBr4Cl6F10N19O24 — CID 161062125

IUPACacetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid
SMILESCC(=O)O.CNc1c(Br)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1NC(=O)CC(=O)OC.CNc1c(N)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1Br.COC(=O)CC(=O)Cl.COC(=O)Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1C.Cn1c(CCO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.Cn1c(CCO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.OB(O)c1cncnc1
InChIInChI=1S/C22H18ClF2N5O3.C19H17BrClF2N3O5.C19H15BrClF2N3O4.C18H15BrClF2N3O3.C15H13BrClF2N3O2.C4H5BN2O2.C4H5ClO3.C2H4O2/c1-30-19(6-7-31)29-18-9-13(8-17(20(18)30)14-10-26-12-27-11-14)21(32)28-15-2-4-16(5-3-15)33-22(23,24)25;1-24-17-13(20)7-10(8-14(17)26-15(27)9-16(28)30-2)18(29)25-11-3-5-12(6-4-11)31-19(21,22)23;1-26-15(9-16(27)29-2)25-14-8-10(7-13(20)17(14)26)18(28)24-11-3-5-12(6-4-11)30-19(21,22)23;1-25-15(6-7-26)24-14-9-10(8-13(19)16(14)25)17(27)23-11-2-4-12(5-3-11)28-18(20,21)22;1-21-13-11(16)6-8(7-12(13)20)14(23)22-9-2-4-10(5-3-9)24-15(17,18)19;8-5(9)4-1-6-3-7-2-4;1-8-4(7)2-3(5)6;1-2(3)4/h2-5,8-12,31H,6-7H2,1H3,(H,28,32);3-8,24H,9H2,1-2H3,(H,25,29)(H,26,27);3-8H,9H2,1-2H3,(H,24,28);2-5,8-9,26H,6-7H2,1H3,(H,23,27);2-7,21H,20H2,1H3,(H,22,23);1-3,8-9H;2H2,1H3;1H3,(H,3,4)
InChIKeyVMDANFXOOQXMJP-UHFFFAOYSA-N
MW2713.10 g/mol
LogP20.22
Rot. Bonds35

About acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid

acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid (PubChem CID 161062125) has the molecular formula C103H92BBr4Cl6F10N19O24 and a molecular weight of 2713.10 g/mol. Its IUPAC name is acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound Nameacetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid
PubChem CID161062125
Molecular FormulaC103H92BBr4Cl6F10N19O24
Molecular Weight2713.10 g/mol
Exact Mass2705.14
IUPAC Nameacetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid
SMILESCC(=O)O.CNc1c(Br)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1NC(=O)CC(=O)OC.CNc1c(N)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1Br.COC(=O)CC(=O)Cl.COC(=O)Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1C.Cn1c(CCO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.Cn1c(CCO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.OB(O)c1cncnc1
InChIInChI=1S/C22H18ClF2N5O3.C19H17BrClF2N3O5.C19H15BrClF2N3O4.C18H15BrClF2N3O3.C15H13BrClF2N3O2.C4H5BN2O2.C4H5ClO3.C2H4O2/c1-30-19(6-7-31)29-18-9-13(8-17(20(18)30)14-10-26-12-27-11-14)21(32)28-15-2-4-16(5-3-15)33-22(23,24)25;1-24-17-13(20)7-10(8-14(17)26-15(27)9-16(28)30-2)18(29)25-11-3-5-12(6-4-11)31-19(21,22)23;1-26-15(9-16(27)29-2)25-14-8-10(7-13(20)17(14)26)18(28)24-11-3-5-12(6-4-11)30-19(21,22)23;1-25-15(6-7-26)24-14-9-10(8-13(19)16(14)25)17(27)23-11-2-4-12(5-3-11)28-18(20,21)22;1-21-13-11(16)6-8(7-12(13)20)14(23)22-9-2-4-10(5-3-9)24-15(17,18)19;8-5(9)4-1-6-3-7-2-4;1-8-4(7)2-3(5)6;1-2(3)4/h2-5,8-12,31H,6-7H2,1H3,(H,28,32);3-8,24H,9H2,1-2H3,(H,25,29)(H,26,27);3-8H,9H2,1-2H3,(H,24,28);2-5,8-9,26H,6-7H2,1H3,(H,23,27);2-7,21H,20H2,1H3,(H,22,23);1-3,8-9H;2H2,1H3;1H3,(H,3,4)
InChIKeyVMDANFXOOQXMJP-UHFFFAOYSA-N
XLogP20.22
TPSA590.04 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002713.10
LogP ≤ 520.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid with MolForge

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Related Compounds

6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxamide;6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid
CID 157425381
CID 158624048
CID 158624048
CID 158725637
CID 158725637
(2S)-9-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide;pyrimidin-5-ylboronic acid
CID 158731555
lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-fluoro-1-propan-2-ylbenzimidazole-5-carboxamide;7-bromo-6-fluoro-1-propan-2-ylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-fluoro-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 5-amino-3-bromo-2-fluoro-4-(2-methylpropyl)benzoate;methyl 3-bromo-2-fluoro-4-(2-methylpropyl)-5-nitrobenzoate;methyl 7-bromo-6-fluoro-1-propan-2-ylbenzimidazole-5-carboxylate;methyl 2,4-difluoro-5-nitrobenzoate;methyl 2-fluoro-4-(2-methylpropyl)-5-nitrobenzoate;molecular bromine;oxolane;pyrimidin-5-ylboronic acid;trimethoxymethane;hydroxide
CID 159605439
(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159755105
lithium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxamide;7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-(3,4-diamino-5-bromophenyl)ethanone;2,2-difluoroacetic acid;methane;methyl 7-bromo-2-(difluoromethyl)-3H-benzimidazole-5-carboxylate;methyl 7-bromo-2-(difluoromethyl)-3-methylbenzimidazole-5-carboxylate;pyrimidin-5-ylboronic acid;hydroxide;hydrate
CID 159895697
CID 160127080
CID 160127080
3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(propan-2-ylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-methoxy-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;pyrimidin-5-ylboronic acid;tetramethoxymethane
CID 160148912
(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;2-bromo-1H-pyridin-4-one;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-oxo-1H-pyridin-2-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161002697
6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-pyrimidin-5-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;pyrimidin-5-ylboronic acid
CID 161011813
CID 161056590
CID 161056590

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid?
The IUPAC name of acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid (CID 161062125) is acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid.
What is the SMILES notation for acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid?
The canonical SMILES for acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid is CC(=O)O.CNc1c(Br)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1NC(=O)CC(=O)OC.CNc1c(N)cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1Br.COC(=O)CC(=O)Cl.COC(=O)Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1C.Cn1c(CCO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.Cn1c(CCO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c21.OB(O)c1cncnc1.
What is the InChIKey of acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid?
The InChIKey is VMDANFXOOQXMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3.C19H17BrClF2N3O5.C19H15BrClF2N3O4.C18H15BrClF2N3O3.C15H13BrClF2N3O2.C4H5BN2O2.C4H5ClO3.C2H4O2/c1-30-19(6-7-31)29-18-9-13(8-17(20(18)30)14-10-26-12-27-11-14)21(32)28-15-2-4-16(5-3-15)33-22(23,24)25;1-24-17-13(20)7-10(8-14(17)26-15(27)9-16(28)30-2)18(29)25-11-3-5-12(6-4-11)31-19(21,22)23;1-26-15(9-16(27)29-2)25-14-8-10(7-13(20)17(14)26)18(28)24-11-3-5-12(6-4-11)30-19(21,22)23;1-25-15(6-7-26)24-14-9-10(8-13(19)16(14)25)17(27)23-11-2-4-12(5-3-11)28-18(20,21)22;1-21-13-11(16)6-8(7-12(13)20)14(23)22-9-2-4-10(5-3-9)24-15(17,18)19;8-5(9)4-1-6-3-7-2-4;1-8-4(7)2-3(5)6;1-2(3)4/h2-5,8-12,31H,6-7H2,1H3,(H,28,32);3-8,24H,9H2,1-2H3,(H,25,29)(H,26,27);3-8H,9H2,1-2H3,(H,24,28);2-5,8-9,26H,6-7H2,1H3,(H,23,27);2-7,21H,20H2,1H3,(H,22,23);1-3,8-9H;2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid?
acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid has a molecular weight of 2713.10 g/mol, XLogP of 20.22, 35 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(methylamino)benzamide;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;methyl 3-[3-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(methylamino)anilino]-3-oxopropanoate;methyl 2-[7-bromo-5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-1-methylbenzimidazol-2-yl]acetate;methyl 3-chloro-3-oxopropanoate;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 161062125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).