methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate

C24H17F2N5O2 — CID 141370273

IUPACmethyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1F
InChIInChI=1S/C24H17F2N5O2/c1-13(17-8-14-4-3-7-27-20(14)10-19(17)26)31-12-29-22-23(31)30-21(11-28-22)15-5-6-16(18(25)9-15)24(32)33-2/h3-13H,1-2H3
InChIKeyXNTUIZSKEFZEDR-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.72
Rot. Bonds4

About methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate

methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate (PubChem CID 141370273) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
PubChem CID141370273
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Namemethyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1F
InChIInChI=1S/C24H17F2N5O2/c1-13(17-8-14-4-3-7-27-20(14)10-19(17)26)31-12-29-22-23(31)30-21(11-28-22)15-5-6-16(18(25)9-15)24(32)33-2/h3-13H,1-2H3
InChIKeyXNTUIZSKEFZEDR-UHFFFAOYSA-N
XLogP4.72
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.72
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-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate (CID 141370273) is methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate is COC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
The InChIKey is XNTUIZSKEFZEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c1-13(17-8-14-4-3-7-27-20(14)10-19(17)26)31-12-29-22-23(31)30-21(11-28-22)15-5-6-16(18(25)9-15)24(32)33-2/h3-13H,1-2H3.
What are the key properties of methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate?
methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate has a molecular weight of 445.43 g/mol, XLogP of 4.72, 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-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate is sourced from PubChem (CID 141370273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).