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

C25H19F2N5O2 — CID 155550702

IUPACmethyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(=O)OC)c(F)c3)nc21
InChIInChI=1S/C25H19F2N5O2/c1-3-21(17-8-9-19-16(22(17)27)5-4-10-28-19)32-13-30-23-24(32)31-20(12-29-23)14-6-7-15(18(26)11-14)25(33)34-2/h4-13,21H,3H2,1-2H3
InChIKeyVWSIKNZXEJXDAC-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.11
Rot. Bonds5

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

methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate (PubChem CID 155550702) has the molecular formula C25H19F2N5O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
PubChem CID155550702
Molecular FormulaC25H19F2N5O2
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Namemethyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(=O)OC)c(F)c3)nc21
InChIInChI=1S/C25H19F2N5O2/c1-3-21(17-8-9-19-16(22(17)27)5-4-10-28-19)32-13-30-23-24(32)31-20(12-29-23)14-6-7-15(18(26)11-14)25(33)34-2/h4-13,21H,3H2,1-2H3
InChIKeyVWSIKNZXEJXDAC-UHFFFAOYSA-N
XLogP5.11
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.11
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-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate (CID 155550702) is methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate is CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(=O)OC)c(F)c3)nc21.
What is the InChIKey of methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The InChIKey is VWSIKNZXEJXDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O2/c1-3-21(17-8-9-19-16(22(17)27)5-4-10-28-19)32-13-30-23-24(32)31-20(12-29-23)14-6-7-15(18(26)11-14)25(33)34-2/h4-13,21H,3H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate has a molecular weight of 459.46 g/mol, XLogP of 5.11, 5 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-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate is sourced from PubChem (CID 155550702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).