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

C19H19ClFN3O4 — CID 19875194

IUPACethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(-n2c(C#N)c3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O4/c1-3-27-18(25)11(2)28-17-9-15(13(21)8-12(17)20)24-16(10-22)14-6-4-5-7-23(14)19(24)26/h8-9,11H,3-7H2,1-2H3
InChIKeyBHCOTLXLMGFWDW-UHFFFAOYSA-N
MW407.83 g/mol
LogP2.97
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]propanoate

ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]propanoate (PubChem CID 19875194) has the molecular formula C19H19ClFN3O4 and a molecular weight of 407.83 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]propanoate.

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]propanoate
PubChem CID19875194
Molecular FormulaC19H19ClFN3O4
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Nameethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(-n2c(C#N)c3n(c2=O)CCCC3)c(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O4/c1-3-27-18(25)11(2)28-17-9-15(13(21)8-12(17)20)24-16(10-22)14-6-4-5-7-23(14)19(24)26/h8-9,11H,3-7H2,1-2H3
InChIKeyBHCOTLXLMGFWDW-UHFFFAOYSA-N
XLogP2.97
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 52.97
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]propanoate?
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]propanoate (CID 19875194) is ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]propanoate.
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]propanoate?
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]propanoate is CCOC(=O)C(C)Oc1cc(-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]propanoate?
The InChIKey is BHCOTLXLMGFWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4/c1-3-27-18(25)11(2)28-17-9-15(13(21)8-12(17)20)24-16(10-22)14-6-4-5-7-23(14)19(24)26/h8-9,11H,3-7H2,1-2H3.
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]propanoate?
ethyl 2-[2-chloro-5-(1-cyano-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-2-yl)-4-fluorophenoxy]propanoate has a molecular weight of 407.83 g/mol, XLogP of 2.97, 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]propanoate is sourced from PubChem (CID 19875194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).