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

C30H27BrClF3N4O3 — CID 159686170

IUPACN-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3(C)CC3)c(F)cc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H27BrClF3N4O3/c1-30(7-8-30)29(41)36-14-17-9-16(21(32)12-22(17)33)10-27-38-23-11-20(28(40)37-19-5-3-18(31)4-6-19)25(42-15-26(34)35)13-24(23)39(27)2/h3-6,9,11-13,26H,7-8,10,14-15H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyMVVCRDOYVDQDTM-UHFFFAOYSA-N
MW663.92 g/mol
LogP7.03
Rot. Bonds10

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

N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 159686170) has the molecular formula C30H27BrClF3N4O3 and a molecular weight of 663.92 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID159686170
Molecular FormulaC30H27BrClF3N4O3
Molecular Weight663.92 g/mol
Exact Mass662.09
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3(C)CC3)c(F)cc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H27BrClF3N4O3/c1-30(7-8-30)29(41)36-14-17-9-16(21(32)12-22(17)33)10-27-38-23-11-20(28(40)37-19-5-3-18(31)4-6-19)25(42-15-26(34)35)13-24(23)39(27)2/h3-6,9,11-13,26H,7-8,10,14-15H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyMVVCRDOYVDQDTM-UHFFFAOYSA-N
XLogP7.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 57.03
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-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
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 159686170) is N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2cc(CNC(=O)C3(C)CC3)c(F)cc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is MVVCRDOYVDQDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClF3N4O3/c1-30(7-8-30)29(41)36-14-17-9-16(21(32)12-22(17)33)10-27-38-23-11-20(28(40)37-19-5-3-18(31)4-6-19)25(42-15-26(34)35)13-24(23)39(27)2/h3-6,9,11-13,26H,7-8,10,14-15H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 663.92 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-chloro-4-fluoro-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 159686170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).