5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine

C13H13BrFN5 — CID 80688890

IUPAC5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine
SMILESCn1cc(CCn2c(N)nc3cc(Br)c(F)cc32)cn1
InChIInChI=1S/C13H13BrFN5/c1-19-7-8(6-17-19)2-3-20-12-5-10(15)9(14)4-11(12)18-13(20)16/h4-7H,2-3H2,1H3,(H2,16,18)
InChIKeyVJYGPHWWFVSSSW-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.50
Rot. Bonds3

About 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine

5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine (PubChem CID 80688890) has the molecular formula C13H13BrFN5 and a molecular weight of 338.18 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine
PubChem CID80688890
Molecular FormulaC13H13BrFN5
Molecular Weight338.18 g/mol
Exact Mass337.03
IUPAC Name5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine
SMILESCn1cc(CCn2c(N)nc3cc(Br)c(F)cc32)cn1
InChIInChI=1S/C13H13BrFN5/c1-19-7-8(6-17-19)2-3-20-12-5-10(15)9(14)4-11(12)18-13(20)16/h4-7H,2-3H2,1H3,(H2,16,18)
InChIKeyVJYGPHWWFVSSSW-UHFFFAOYSA-N
XLogP2.50
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
5-bromo-6-fluoro-1-pentylbenzimidazol-2-amine
CID 66086682
4-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine
CID 80688567
5-bromo-6-fluoro-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 66088253
6-bromo-5-fluoro-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 116738236
5-chloro-6-fluoro-1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-amine
CID 66078679
6-bromo-5-fluoro-1-octylbenzimidazol-2-amine
CID 116738456
5-bromo-6-fluoro-1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzimidazol-2-amine
CID 106375048
5-bromo-6-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazol-2-amine
CID 107414278
ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
CID 66088450
5-bromo-6-fluoro-1-(2-methylsulfinylpropyl)benzimidazol-2-amine
CID 113484209
6-bromo-1-[(1-ethylcyclopropyl)methyl]-5-fluorobenzimidazol-2-amine
CID 114101078

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine?
The IUPAC name of 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine (CID 80688890) is 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine?
The canonical SMILES for 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine is Cn1cc(CCn2c(N)nc3cc(Br)c(F)cc32)cn1.
What is the InChIKey of 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine?
The InChIKey is VJYGPHWWFVSSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN5/c1-19-7-8(6-17-19)2-3-20-12-5-10(15)9(14)4-11(12)18-13(20)16/h4-7H,2-3H2,1H3,(H2,16,18).
What are the key properties of 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine?
5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine has a molecular weight of 338.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazol-2-amine is sourced from PubChem (CID 80688890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).