5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile

C20H17F2N3O2 — CID 158829027

IUPAC5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(OCC23CC(C(=O)CCc4c(F)cccc4F)(C2)C3)cn1
InChIInChI=1S/C20H17F2N3O2/c21-15-2-1-3-16(22)14(15)4-5-17(26)20-9-19(10-20,11-20)12-27-18-8-24-13(6-23)7-25-18/h1-3,7-8H,4-5,9-12H2
InChIKeyIWUTTZSEPXTRMC-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.38
Rot. Bonds7

About 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile

5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile (PubChem CID 158829027) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile
PubChem CID158829027
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(OCC23CC(C(=O)CCc4c(F)cccc4F)(C2)C3)cn1
InChIInChI=1S/C20H17F2N3O2/c21-15-2-1-3-16(22)14(15)4-5-17(26)20-9-19(10-20,11-20)12-27-18-8-24-13(6-23)7-25-18/h1-3,7-8H,4-5,9-12H2
InChIKeyIWUTTZSEPXTRMC-UHFFFAOYSA-N
XLogP3.38
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile (CID 158829027) is 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile is N#Cc1cnc(OCC23CC(C(=O)CCc4c(F)cccc4F)(C2)C3)cn1.
What is the InChIKey of 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile?
The InChIKey is IWUTTZSEPXTRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c21-15-2-1-3-16(22)14(15)4-5-17(26)20-9-19(10-20,11-20)12-27-18-8-24-13(6-23)7-25-18/h1-3,7-8H,4-5,9-12H2.
What are the key properties of 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile?
5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile has a molecular weight of 369.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(2,6-difluorophenyl)propanoyl]-1-bicyclo[1.1.1]pentanyl]methoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 158829027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).