ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate

C18H17ClFN3O4 — CID 19875257

IUPACethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2c(C#N)c3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H17ClFN3O4/c1-2-26-17(24)10-27-16-8-14(12(20)7-11(16)19)23-15(9-21)13-5-3-4-6-22(13)18(23)25/h7-8H,2-6,10H2,1H3
InChIKeyVONNGTSPOFAXEH-UHFFFAOYSA-N
MW393.80 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate

ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate (PubChem CID 19875257) has the molecular formula C18H17ClFN3O4 and a molecular weight of 393.80 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate
PubChem CID19875257
Molecular FormulaC18H17ClFN3O4
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Nameethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2c(C#N)c3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C18H17ClFN3O4/c1-2-26-17(24)10-27-16-8-14(12(20)7-11(16)19)23-15(9-21)13-5-3-4-6-22(13)18(23)25/h7-8H,2-6,10H2,1H3
InChIKeyVONNGTSPOFAXEH-UHFFFAOYSA-N
XLogP2.58
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate (CID 19875257) is ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate is CCOC(=O)COc1cc(-n2c(C#N)c3n(c2=O)CCCC3)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate?
The InChIKey is VONNGTSPOFAXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4/c1-2-26-17(24)10-27-16-8-14(12(20)7-11(16)19)23-15(9-21)13-5-3-4-6-22(13)18(23)25/h7-8H,2-6,10H2,1H3.
What are the key properties of ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate?
ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 393.80 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 19875257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).