5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

C28H27FN6O — CID 154627381

IUPAC5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESFc1cc(-c2cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3o2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C28H27FN6O/c29-20-12-17(5-7-19(20)24-15-33-28(35-24)22-4-2-10-31-22)26-13-18-11-16(6-8-25(18)36-26)23-14-32-27(34-23)21-3-1-9-30-21/h5-8,11-15,21-22,30-31H,1-4,9-10H2,(H,32,34)(H,33,35)/t21?,22-/m0/s1
InChIKeyOYZAGXZXAAFGRB-KEKNWZKVSA-N
MW482.56 g/mol
LogP5.87
Rot. Bonds5

About 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (PubChem CID 154627381) has the molecular formula C28H27FN6O and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.

Molecular Properties

Compound Name5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
PubChem CID154627381
Molecular FormulaC28H27FN6O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESFc1cc(-c2cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3o2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C28H27FN6O/c29-20-12-17(5-7-19(20)24-15-33-28(35-24)22-4-2-10-31-22)26-13-18-11-16(6-8-25(18)36-26)23-14-32-27(34-23)21-3-1-9-30-21/h5-8,11-15,21-22,30-31H,1-4,9-10H2,(H,32,34)(H,33,35)/t21?,22-/m0/s1
InChIKeyOYZAGXZXAAFGRB-KEKNWZKVSA-N
XLogP5.87
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The IUPAC name of 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (CID 154627381) is 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.
What is the SMILES notation for 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The canonical SMILES for 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is Fc1cc(-c2cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc3o2)ccc1-c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The InChIKey is OYZAGXZXAAFGRB-KEKNWZKVSA-N. The full InChI is InChI=1S/C28H27FN6O/c29-20-12-17(5-7-19(20)24-15-33-28(35-24)22-4-2-10-31-22)26-13-18-11-16(6-8-25(18)36-26)23-14-32-27(34-23)21-3-1-9-30-21/h5-8,11-15,21-22,30-31H,1-4,9-10H2,(H,32,34)(H,33,35)/t21?,22-/m0/s1.
What are the key properties of 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole has a molecular weight of 482.56 g/mol, XLogP of 5.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-1-benzofuran-2-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is sourced from PubChem (CID 154627381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).