ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate

C25H21FN2O5 — CID 71838290

IUPACethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(C)oc3ccn(Cc4ccc(F)cc4)c(=O)c23)c1
InChIInChI=1S/C25H21FN2O5/c1-3-32-25(31)17-5-4-6-19(13-17)27-23(29)21-15(2)33-20-11-12-28(24(30)22(20)21)14-16-7-9-18(26)10-8-16/h4-13H,3,14H2,1-2H3,(H,27,29)
InChIKeyAHMRHOKNAQAGKK-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.52
Rot. Bonds6

About ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate

ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate (PubChem CID 71838290) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate
PubChem CID71838290
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Nameethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(C)oc3ccn(Cc4ccc(F)cc4)c(=O)c23)c1
InChIInChI=1S/C25H21FN2O5/c1-3-32-25(31)17-5-4-6-19(13-17)27-23(29)21-15(2)33-20-11-12-28(24(30)22(20)21)14-16-7-9-18(26)10-8-16/h4-13H,3,14H2,1-2H3,(H,27,29)
InChIKeyAHMRHOKNAQAGKK-UHFFFAOYSA-N
XLogP4.52
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate (CID 71838290) is ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2c(C)oc3ccn(Cc4ccc(F)cc4)c(=O)c23)c1.
What is the InChIKey of ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is AHMRHOKNAQAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-3-32-25(31)17-5-4-6-19(13-17)27-23(29)21-15(2)33-20-11-12-28(24(30)22(20)21)14-16-7-9-18(26)10-8-16/h4-13H,3,14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate?
ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 448.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(4-fluorophenyl)methyl]-2-methyl-4-oxofuro[3,2-c]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 71838290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).