5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one

C25H25F2N3O5S — CID 156838420

IUPAC5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)ccc4F)ccc32)ccc1OC
InChIInChI=1S/C25H25F2N3O5S/c1-5-35-24-23(34-3)11-9-19(28-24)22(14-36(4,32)33)30-20-10-6-15(12-21(20)29(2)25(30)31)17-13-16(26)7-8-18(17)27/h6-13,22H,5,14H2,1-4H3/t22-/m1/s1
InChIKeyYMZMDUBBOZIOTH-JOCHJYFZSA-N
MW517.55 g/mol
LogP3.72
Rot. Bonds8

About 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one

5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one (PubChem CID 156838420) has the molecular formula C25H25F2N3O5S and a molecular weight of 517.55 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one
PubChem CID156838420
Molecular FormulaC25H25F2N3O5S
Molecular Weight517.55 g/mol
Exact Mass517.15
IUPAC Name5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one
SMILESCCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)ccc4F)ccc32)ccc1OC
InChIInChI=1S/C25H25F2N3O5S/c1-5-35-24-23(34-3)11-9-19(28-24)22(14-36(4,32)33)30-20-10-6-15(12-21(20)29(2)25(30)31)17-13-16(26)7-8-18(17)27/h6-13,22H,5,14H2,1-4H3/t22-/m1/s1
InChIKeyYMZMDUBBOZIOTH-JOCHJYFZSA-N
XLogP3.72
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one (CID 156838420) is 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one is CCOc1nc([C@@H](CS(C)(=O)=O)n2c(=O)n(C)c3cc(-c4cc(F)ccc4F)ccc32)ccc1OC.
What is the InChIKey of 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one?
The InChIKey is YMZMDUBBOZIOTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25F2N3O5S/c1-5-35-24-23(34-3)11-9-19(28-24)22(14-36(4,32)33)30-20-10-6-15(12-21(20)29(2)25(30)31)17-13-16(26)7-8-18(17)27/h6-13,22H,5,14H2,1-4H3/t22-/m1/s1.
What are the key properties of 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one?
5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one has a molecular weight of 517.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 156838420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).