3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane

C21H22F3N3O2 — CID 144726609

IUPAC3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane
SMILESCC.CCOc1ncc(Cc2cncc(F)c2)cc1-c1ccnc(OC(F)F)c1
InChIInChI=1S/C19H16F3N3O2.C2H6/c1-2-26-18-16(14-3-4-24-17(8-14)27-19(21)22)7-13(10-25-18)5-12-6-15(20)11-23-9-12;1-2/h3-4,6-11,19H,2,5H2,1H3;1-2H3
InChIKeyFROXUDWBNJBEGS-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.29
Rot. Bonds7

About 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane

3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane (PubChem CID 144726609) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane
PubChem CID144726609
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane
SMILESCC.CCOc1ncc(Cc2cncc(F)c2)cc1-c1ccnc(OC(F)F)c1
InChIInChI=1S/C19H16F3N3O2.C2H6/c1-2-26-18-16(14-3-4-24-17(8-14)27-19(21)22)7-13(10-25-18)5-12-6-15(20)11-23-9-12;1-2/h3-4,6-11,19H,2,5H2,1H3;1-2H3
InChIKeyFROXUDWBNJBEGS-UHFFFAOYSA-N
XLogP5.29
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane with MolForge

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Related Compounds

5-(chloromethyl)-2-ethoxy-3-(2-ethoxy-4-pyridinyl)pyridine
CID 118654823
[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 90414911
3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
CID 90416004
5-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]-2-methoxypyrimidine
CID 86296758
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-methyl-3-pyridinyl)methyl]pyridine
CID 86304918
2-(difluoromethoxy)-4-methylpyridine;ethane
CID 157031932
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(1-methyl-2H-pyridin-5-yl)methyl]pyridine
CID 141416182
2-cyclobutylidene-2-[[4-[[3-[2-(difluoromethoxy)-4-pyridinyl]-4-methoxyphenyl]methyl]phenyl]methylamino]ethanol
CID 178019825
5-chloro-2-(difluoromethoxy)-3-pyridin-4-ylpyridine
CID 46317934
3-fluoro-5-[(3,4,5-trifluorophenyl)methyl]pyridine
CID 175294504
7-[2-(difluoromethoxy)-4-pyridinyl]-6-methyl-3-pyrimidin-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-one
CID 171620580
3-(3-chlorophenyl)-5-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-(difluoromethoxy)pyridine
CID 90415611

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane?
The IUPAC name of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane (CID 144726609) is 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane is CC.CCOc1ncc(Cc2cncc(F)c2)cc1-c1ccnc(OC(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane?
The InChIKey is FROXUDWBNJBEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2.C2H6/c1-2-26-18-16(14-3-4-24-17(8-14)27-19(21)22)7-13(10-25-18)5-12-6-15(20)11-23-9-12;1-2/h3-4,6-11,19H,2,5H2,1H3;1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane?
3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane has a molecular weight of 405.42 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-pyridinyl]-2-ethoxy-5-[(5-fluoro-3-pyridinyl)methyl]pyridine;ethane is sourced from PubChem (CID 144726609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).