2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C25H22BrClF2N4O2 — CID 59529847

IUPAC2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CN)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C25H22BrClF2N4O2/c1-33-21-11-22(35-13-23(28)29)18(25(34)31-17-5-3-16(26)4-6-17)10-20(21)32-24(33)9-15-8-14(12-30)2-7-19(15)27/h2-8,10-11,23H,9,12-13,30H2,1H3,(H,31,34)
InChIKeyAFQALTXJUZYFIL-UHFFFAOYSA-N
MW563.83 g/mol
LogP5.93
Rot. Bonds8

About 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 59529847) has the molecular formula C25H22BrClF2N4O2 and a molecular weight of 563.83 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID59529847
Molecular FormulaC25H22BrClF2N4O2
Molecular Weight563.83 g/mol
Exact Mass562.06
IUPAC Name2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CN)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C25H22BrClF2N4O2/c1-33-21-11-22(35-13-23(28)29)18(25(34)31-17-5-3-16(26)4-6-17)10-20(21)32-24(33)9-15-8-14(12-30)2-7-19(15)27/h2-8,10-11,23H,9,12-13,30H2,1H3,(H,31,34)
InChIKeyAFQALTXJUZYFIL-UHFFFAOYSA-N
XLogP5.93
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Vipoglanstat
CID 56649447
N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 86669641
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908258
N-(4-Bromo-phenyl)-2-(2-chloro-5-{[(tert-butylcarbonyl)-amino]-methyl}-phenylamino)-6-(2,2-difluoro-ethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 46908736
N-(4-chloro-2-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837793
2-(2,6-dichloroanilino)-N-(4,4-difluorocyclohexyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970021
2-((2-Chloro-6-fluorophenyl)amino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56971116
2-((2-Chloro-6-fluorophenyl)amino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503330
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(3-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503476
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(4-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503518
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530
2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 56839753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 59529847) is 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2cc(CN)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is AFQALTXJUZYFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF2N4O2/c1-33-21-11-22(35-13-23(28)29)18(25(34)31-17-5-3-16(26)4-6-17)10-20(21)32-24(33)9-15-8-14(12-30)2-7-19(15)27/h2-8,10-11,23H,9,12-13,30H2,1H3,(H,31,34).
What are the key properties of 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 563.83 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 59529847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).