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

C29H26BrClF2N4O3 — CID 153006240

IUPACN-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C29H26BrClF2N4O3/c1-37-24-13-25(40-15-26(32)33)21(29(39)35-20-7-5-19(30)6-8-20)12-23(24)36-27(37)11-18-10-16(2-9-22(18)31)14-34-28(38)17-3-4-17/h2,5-10,12-13,17,26H,3-4,11,14-15H2,1H3,(H,34,38)(H,35,39)
InChIKeyUZDVRKRGCIWOAD-UHFFFAOYSA-N
MW631.91 g/mol
LogP6.50
Rot. Bonds10

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

N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 153006240) has the molecular formula C29H26BrClF2N4O3 and a molecular weight of 631.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID153006240
Molecular FormulaC29H26BrClF2N4O3
Molecular Weight631.91 g/mol
Exact Mass630.08
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C29H26BrClF2N4O3/c1-37-24-13-25(40-15-26(32)33)21(29(39)35-20-7-5-19(30)6-8-20)12-23(24)36-27(37)11-18-10-16(2-9-22(18)31)14-34-28(38)17-3-4-17/h2,5-10,12-13,17,26H,3-4,11,14-15H2,1H3,(H,34,38)(H,35,39)
InChIKeyUZDVRKRGCIWOAD-UHFFFAOYSA-N
XLogP6.50
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.91
LogP ≤ 56.50
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-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 153006240) is N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2cc(CNC(=O)C3CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is UZDVRKRGCIWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClF2N4O3/c1-37-24-13-25(40-15-26(32)33)21(29(39)35-20-7-5-19(30)6-8-20)12-23(24)36-27(37)11-18-10-16(2-9-22(18)31)14-34-28(38)17-3-4-17/h2,5-10,12-13,17,26H,3-4,11,14-15H2,1H3,(H,34,38)(H,35,39).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 631.91 g/mol, XLogP of 6.50, 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-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 153006240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).