3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide

C13H14FIN4O — CID 79400989

IUPAC3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide
SMILESNc1nc2cc(I)c(F)cc2n1CCC(=O)NC1CC1
InChIInChI=1S/C13H14FIN4O/c14-8-5-11-10(6-9(8)15)18-13(16)19(11)4-3-12(20)17-7-1-2-7/h5-7H,1-4H2,(H2,16,18)(H,17,20)
InChIKeyIBWGDUUKCSZNRE-UHFFFAOYSA-N
MW388.18 g/mol
LogP2.03
Rot. Bonds4

About 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide

3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide (PubChem CID 79400989) has the molecular formula C13H14FIN4O and a molecular weight of 388.18 g/mol. Its IUPAC name is 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide
PubChem CID79400989
Molecular FormulaC13H14FIN4O
Molecular Weight388.18 g/mol
Exact Mass388.02
IUPAC Name3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide
SMILESNc1nc2cc(I)c(F)cc2n1CCC(=O)NC1CC1
InChIInChI=1S/C13H14FIN4O/c14-8-5-11-10(6-9(8)15)18-13(16)19(11)4-3-12(20)17-7-1-2-7/h5-7H,1-4H2,(H2,16,18)(H,17,20)
InChIKeyIBWGDUUKCSZNRE-UHFFFAOYSA-N
XLogP2.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 116738415
3-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 103593026
5-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)pentanamide
CID 106239994
ethyl 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)propanoate
CID 66099433
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazol-2-amine
CID 66100609
1-(2-cyclohexyloxyethyl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 66100812
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-methylpropanamide
CID 116738268
6-fluoro-5-iodo-1-(3-methylbutyl)benzimidazol-2-amine
CID 66102345
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
6-fluoro-5-iodo-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
CID 66100782
6-fluoro-5-iodo-1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-amine
CID 66101386

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide?
The IUPAC name of 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide (CID 79400989) is 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide.
What is the SMILES notation for 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide?
The canonical SMILES for 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide is Nc1nc2cc(I)c(F)cc2n1CCC(=O)NC1CC1.
What is the InChIKey of 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide?
The InChIKey is IBWGDUUKCSZNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIN4O/c14-8-5-11-10(6-9(8)15)18-13(16)19(11)4-3-12(20)17-7-1-2-7/h5-7H,1-4H2,(H2,16,18)(H,17,20).
What are the key properties of 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide?
3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide has a molecular weight of 388.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-cyclopropylpropanamide is sourced from PubChem (CID 79400989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).