methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate

C25H20FN5O2 — CID 141370377

IUPACmethyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ncn(C(C)c4ccc5ncccc5c4C)c3n2)cc1F
InChIInChI=1S/C25H20FN5O2/c1-14-17(8-9-21-18(14)5-4-10-27-21)15(2)31-13-29-23-24(31)30-22(12-28-23)16-6-7-19(20(26)11-16)25(32)33-3/h4-13,15H,1-3H3
InChIKeyRXPJUSVEZJBXHS-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.88
Rot. Bonds4

About methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate

methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate (PubChem CID 141370377) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
PubChem CID141370377
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Namemethyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ncn(C(C)c4ccc5ncccc5c4C)c3n2)cc1F
InChIInChI=1S/C25H20FN5O2/c1-14-17(8-9-21-18(14)5-4-10-27-21)15(2)31-13-29-23-24(31)30-22(12-28-23)16-6-7-19(20(26)11-16)25(32)33-3/h4-13,15H,1-3H3
InChIKeyRXPJUSVEZJBXHS-UHFFFAOYSA-N
XLogP4.88
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate (CID 141370377) is methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate is COC(=O)c1ccc(-c2cnc3ncn(C(C)c4ccc5ncccc5c4C)c3n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The InChIKey is RXPJUSVEZJBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-14-17(8-9-21-18(14)5-4-10-27-21)15(2)31-13-29-23-24(31)30-22(12-28-23)16-6-7-19(20(26)11-16)25(32)33-3/h4-13,15H,1-3H3.
What are the key properties of methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate has a molecular weight of 441.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate is sourced from PubChem (CID 141370377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).