1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one

C25H24F3N3O5S — CID 156838449

IUPAC1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)c(F)cc4F)ccc32)ccc1OC
InChIInChI=1S/C25H24F3N3O5S/c1-5-36-24-23(35-3)9-7-19(29-24)22(13-37(4,33)34)31-20-8-6-14(10-21(20)30(2)25(31)32)15-11-17(27)18(28)12-16(15)26/h6-12,22H,5,13H2,1-4H3/t22-/m1/s1
InChIKeyPBBGLERWUXYZJM-JOCHJYFZSA-N
MW535.54 g/mol
LogP3.86
Rot. Bonds8

About 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one

1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one (PubChem CID 156838449) has the molecular formula C25H24F3N3O5S and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one
PubChem CID156838449
Molecular FormulaC25H24F3N3O5S
Molecular Weight535.54 g/mol
Exact Mass535.14
IUPAC Name1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)c(F)cc4F)ccc32)ccc1OC
InChIInChI=1S/C25H24F3N3O5S/c1-5-36-24-23(35-3)9-7-19(29-24)22(13-37(4,33)34)31-20-8-6-14(10-21(20)30(2)25(31)32)15-11-17(27)18(28)12-16(15)26/h6-12,22H,5,13H2,1-4H3/t22-/m1/s1
InChIKeyPBBGLERWUXYZJM-JOCHJYFZSA-N
XLogP3.86
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one 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 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one?
The IUPAC name of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one (CID 156838449) is 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one.
What is the SMILES notation for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one?
The canonical SMILES for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)c(F)cc4F)ccc32)ccc1OC.
What is the InChIKey of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one?
The InChIKey is PBBGLERWUXYZJM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F3N3O5S/c1-5-36-24-23(35-3)9-7-19(29-24)22(13-37(4,33)34)31-20-8-6-14(10-21(20)30(2)25(31)32)15-11-17(27)18(28)12-16(15)26/h6-12,22H,5,13H2,1-4H3/t22-/m1/s1.
What are the key properties of 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one?
1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one has a molecular weight of 535.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methyl-5-(2,4,5-trifluorophenyl)benzimidazol-2-one is sourced from PubChem (CID 156838449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).