[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone

C17H13Br2ClFN3O2 — CID 177201927

IUPAC[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
SMILESNc1nc2c(Br)c(C(=O)c3cc(F)ccc3Cl)c(Br)cc2n1CCCO
InChIInChI=1S/C17H13Br2ClFN3O2/c18-10-7-12-15(23-17(22)24(12)4-1-5-25)14(19)13(10)16(26)9-6-8(21)2-3-11(9)20/h2-3,6-7,25H,1,4-5H2,(H2,22,23)
InChIKeyBOIGRAYGHYZRFA-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.55
Rot. Bonds5

About [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone

[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone (PubChem CID 177201927) has the molecular formula C17H13Br2ClFN3O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
PubChem CID177201927
Molecular FormulaC17H13Br2ClFN3O2
Molecular Weight505.57 g/mol
Exact Mass502.90
IUPAC Name[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
SMILESNc1nc2c(Br)c(C(=O)c3cc(F)ccc3Cl)c(Br)cc2n1CCCO
InChIInChI=1S/C17H13Br2ClFN3O2/c18-10-7-12-15(23-17(22)24(12)4-1-5-25)14(19)13(10)16(26)9-6-8(21)2-3-11(9)20/h2-3,6-7,25H,1,4-5H2,(H2,22,23)
InChIKeyBOIGRAYGHYZRFA-UHFFFAOYSA-N
XLogP4.55
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-amino-4,6-dibromo-1-(2-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201568
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750187
6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
CID 174313914
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide
CID 177201508
2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide
CID 170750986
(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
CID 170750132
(2-chloro-5-fluorophenyl)-(2-chlorofuran-3-yl)methanone
CID 106691354
7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile
CID 177201794
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899
5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
CID 170750034
2-chloro-5-fluoro-N-hydroxybenzamide
CID 130688031

Frequently Asked Questions

What is the IUPAC name of [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone (CID 177201927) is [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone is Nc1nc2c(Br)c(C(=O)c3cc(F)ccc3Cl)c(Br)cc2n1CCCO.
What is the InChIKey of [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is BOIGRAYGHYZRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2ClFN3O2/c18-10-7-12-15(23-17(22)24(12)4-1-5-25)14(19)13(10)16(26)9-6-8(21)2-3-11(9)20/h2-3,6-7,25H,1,4-5H2,(H2,22,23).
What are the key properties of [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone?
[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 505.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 177201927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).