1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one

C25H28FN5O — CID 58648524

IUPAC1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4cc(C)ccc4F)ncn3[C@@H]3CCNC3)ccc21
InChIInChI=1S/C25H28FN5O/c1-4-29-21-9-7-17(13-22(21)30(5-2)25(29)32)24-23(19-12-16(3)6-8-20(19)26)28-15-31(24)18-10-11-27-14-18/h6-9,12-13,15,18,27H,4-5,10-11,14H2,1-3H3/t18-/m1/s1
InChIKeyQQQQWGLOOYEPMJ-GOSISDBHSA-N
MW433.53 g/mol
LogP4.36
Rot. Bonds5

About 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one

1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one (PubChem CID 58648524) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one
PubChem CID58648524
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(-c4cc(C)ccc4F)ncn3[C@@H]3CCNC3)ccc21
InChIInChI=1S/C25H28FN5O/c1-4-29-21-9-7-17(13-22(21)30(5-2)25(29)32)24-23(19-12-16(3)6-8-20(19)26)28-15-31(24)18-10-11-27-14-18/h6-9,12-13,15,18,27H,4-5,10-11,14H2,1-3H3/t18-/m1/s1
InChIKeyQQQQWGLOOYEPMJ-GOSISDBHSA-N
XLogP4.36
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one (CID 58648524) is 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3c(-c4cc(C)ccc4F)ncn3[C@@H]3CCNC3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one?
The InChIKey is QQQQWGLOOYEPMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-4-29-21-9-7-17(13-22(21)30(5-2)25(29)32)24-23(19-12-16(3)6-8-20(19)26)28-15-31(24)18-10-11-27-14-18/h6-9,12-13,15,18,27H,4-5,10-11,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one?
1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one has a molecular weight of 433.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[5-(2-fluoro-5-methylphenyl)-3-[(3R)-pyrrolidin-3-yl]imidazol-4-yl]benzimidazol-2-one is sourced from PubChem (CID 58648524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).