N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C29H26BrClF2N4O4 — CID 147984022

IUPACN-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3(O)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C29H26BrClF2N4O4/c1-37-23-13-24(41-15-25(32)33)20(27(38)35-19-5-3-18(30)4-6-19)12-22(23)36-26(37)11-17-10-16(2-7-21(17)31)14-34-28(39)29(40)8-9-29/h2-7,10,12-13,25,40H,8-9,11,14-15H2,1H3,(H,34,39)(H,35,38)
InChIKeyITTWSYPBJHNAJS-UHFFFAOYSA-N
MW647.90 g/mol
LogP5.62
Rot. Bonds10

About N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 147984022) has the molecular formula C29H26BrClF2N4O4 and a molecular weight of 647.90 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID147984022
Molecular FormulaC29H26BrClF2N4O4
Molecular Weight647.90 g/mol
Exact Mass646.08
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3(O)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C29H26BrClF2N4O4/c1-37-23-13-24(41-15-25(32)33)20(27(38)35-19-5-3-18(30)4-6-19)12-22(23)36-26(37)11-17-10-16(2-7-21(17)31)14-34-28(39)29(40)8-9-29/h2-7,10,12-13,25,40H,8-9,11,14-15H2,1H3,(H,34,39)(H,35,38)
InChIKeyITTWSYPBJHNAJS-UHFFFAOYSA-N
XLogP5.62
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.90
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 56839755
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2-methoxyethoxy)-1-methylbenzimidazole-5-carboxamide
CID 68052093
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,3,6-trifluorophenyl)benzimidazole-5-carboxamide
CID 86766331
N-(3-chloro-4-fluorophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56837580
N-(3-Cyano-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2,2-difluoro-ethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 56837582
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837583

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 147984022) is N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2cc(CNC(=O)C3(O)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ITTWSYPBJHNAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClF2N4O4/c1-37-23-13-24(41-15-25(32)33)20(27(38)35-19-5-3-18(30)4-6-19)12-22(23)36-26(37)11-17-10-16(2-7-21(17)31)14-34-28(39)29(40)8-9-29/h2-7,10,12-13,25,40H,8-9,11,14-15H2,1H3,(H,34,39)(H,35,38).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 647.90 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 147984022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).