ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate

C21H18FN3O2 — CID 156753021

IUPACethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(/C=C(\F)c2cncc(-c3ccccn3)c2)c1
InChIInChI=1S/C21H18FN3O2/c1-3-27-21(26)18-8-15(14(2)25-13-18)10-19(22)16-9-17(12-23-11-16)20-6-4-5-7-24-20/h4-13H,3H2,1-2H3/b19-10-
InChIKeyYOZJXPPSVNBYIA-GRSHGNNSSA-N
MW363.39 g/mol
LogP4.49
Rot. Bonds5

About ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate

ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate (PubChem CID 156753021) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate
PubChem CID156753021
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Nameethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(/C=C(\F)c2cncc(-c3ccccn3)c2)c1
InChIInChI=1S/C21H18FN3O2/c1-3-27-21(26)18-8-15(14(2)25-13-18)10-19(22)16-9-17(12-23-11-16)20-6-4-5-7-24-20/h4-13H,3H2,1-2H3/b19-10-
InChIKeyYOZJXPPSVNBYIA-GRSHGNNSSA-N
XLogP4.49
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate (CID 156753021) is ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate is CCOC(=O)c1cnc(C)c(/C=C(\F)c2cncc(-c3ccccn3)c2)c1.
What is the InChIKey of ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate?
The InChIKey is YOZJXPPSVNBYIA-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-3-27-21(26)18-8-15(14(2)25-13-18)10-19(22)16-9-17(12-23-11-16)20-6-4-5-7-24-20/h4-13H,3H2,1-2H3/b19-10-.
What are the key properties of ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate?
ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 156753021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).