N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide

C25H21BrFN5O3 — CID 58742931

IUPACN-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIInChI=1S/C25H21BrFN5O3/c1-31(24(35)16-4-8-18(27)9-5-16)19-10-11-21-20(14-19)29-25(32(21)13-12-22(28)33)30-23(34)15-2-6-17(26)7-3-15/h2-11,14H,12-13H2,1H3,(H2,28,33)(H,29,30,34)
InChIKeyFVRIMSPBNPSQEC-UHFFFAOYSA-N
MW538.38 g/mol
LogP4.34
Rot. Bonds7

About N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide

N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide (PubChem CID 58742931) has the molecular formula C25H21BrFN5O3 and a molecular weight of 538.38 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
PubChem CID58742931
Molecular FormulaC25H21BrFN5O3
Molecular Weight538.38 g/mol
Exact Mass537.08
IUPAC NameN-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIInChI=1S/C25H21BrFN5O3/c1-31(24(35)16-4-8-18(27)9-5-16)19-10-11-21-20(14-19)29-25(32(21)13-12-22(28)33)30-23(34)15-2-6-17(26)7-3-15/h2-11,14H,12-13H2,1H3,(H2,28,33)(H,29,30,34)
InChIKeyFVRIMSPBNPSQEC-UHFFFAOYSA-N
XLogP4.34
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-5-[methyl(2-phenylpropanoyl)amino]benzimidazol-2-yl]-4-bromobenzamide
CID 58742866
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-cyano-3-methylbenzamide
CID 44589016
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-4-methylbenzamide
CID 44588794
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]pyridine-4-carboxamide
CID 44588740
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-phenylethenyl]thiophene-2-carboxamide
CID 25190548
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 71259328
N-[1-(3-amino-3-oxopropyl)-5-(methylamino)benzimidazol-2-yl]-4-cyanobenzamide
CID 44588584
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
CID 25190558
5-bromo-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742880
4-fluoro-N-[1-(3-hydroxypropyl)-2-[(3-methylthiophen-2-yl)carbamoylamino]benzimidazol-5-yl]-N-methylbenzamide
CID 71506749
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 44588719
5-acetyl-N-[5-[(4-fluorobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 58742954

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide (CID 58742931) is N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
The InChIKey is FVRIMSPBNPSQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN5O3/c1-31(24(35)16-4-8-18(27)9-5-16)19-10-11-21-20(14-19)29-25(32(21)13-12-22(28)33)30-23(34)15-2-6-17(26)7-3-15/h2-11,14H,12-13H2,1H3,(H2,28,33)(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide?
N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide has a molecular weight of 538.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-2-[(4-bromobenzoyl)amino]benzimidazol-5-yl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 58742931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).