4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile

C18H17FN4O — CID 71660502

IUPAC4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile
SMILESCO[C@H](C)[C@H](N)c1nc2ccc(-c3ccc(C#N)c(F)c3)cc2[nH]1
InChIInChI=1S/C18H17FN4O/c1-10(24-2)17(21)18-22-15-6-5-12(8-16(15)23-18)11-3-4-13(9-20)14(19)7-11/h3-8,10,17H,21H2,1-2H3,(H,22,23)/t10-,17+/m1/s1
InChIKeyQNSXLSICBOVXLH-QGHHPUGFSA-N
MW324.36 g/mol
LogP3.28
Rot. Bonds4

About 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile

4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile (PubChem CID 71660502) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile
PubChem CID71660502
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile
SMILESCO[C@H](C)[C@H](N)c1nc2ccc(-c3ccc(C#N)c(F)c3)cc2[nH]1
InChIInChI=1S/C18H17FN4O/c1-10(24-2)17(21)18-22-15-6-5-12(8-16(15)23-18)11-3-4-13(9-20)14(19)7-11/h3-8,10,17H,21H2,1-2H3,(H,22,23)/t10-,17+/m1/s1
InChIKeyQNSXLSICBOVXLH-QGHHPUGFSA-N
XLogP3.28
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile (CID 71660502) is 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile is CO[C@H](C)[C@H](N)c1nc2ccc(-c3ccc(C#N)c(F)c3)cc2[nH]1.
What is the InChIKey of 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is QNSXLSICBOVXLH-QGHHPUGFSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-10(24-2)17(21)18-22-15-6-5-12(8-16(15)23-18)11-3-4-13(9-20)14(19)7-11/h3-8,10,17H,21H2,1-2H3,(H,22,23)/t10-,17+/m1/s1.
What are the key properties of 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile?
4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 324.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R)-1-amino-2-methoxypropyl]-3H-benzimidazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 71660502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).