methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate

C24H16F3N5O2 — CID 86566601

IUPACmethyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cnc3ncn(C(C)c4c(F)cc5ncccc5c4F)c3n2)cc1F
InChIInChI=1S/C24H16F3N5O2/c1-12(20-17(26)9-18-15(21(20)27)4-3-7-28-18)32-11-30-22-23(32)31-19(10-29-22)13-5-6-14(16(25)8-13)24(33)34-2/h3-12H,1-2H3
InChIKeyMXEBEIURWAMTGV-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.85
Rot. Bonds4

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

methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate (PubChem CID 86566601) has the molecular formula C24H16F3N5O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
PubChem CID86566601
Molecular FormulaC24H16F3N5O2
Molecular Weight463.42 g/mol
Exact Mass463.13
IUPAC Namemethyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cnc3ncn(C(C)c4c(F)cc5ncccc5c4F)c3n2)cc1F
InChIInChI=1S/C24H16F3N5O2/c1-12(20-17(26)9-18-15(21(20)27)4-3-7-28-18)32-11-30-22-23(32)31-19(10-29-22)13-5-6-14(16(25)8-13)24(33)34-2/h3-12H,1-2H3
InChIKeyMXEBEIURWAMTGV-UHFFFAOYSA-N
XLogP4.85
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate (CID 86566601) is methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cnc3ncn(C(C)c4c(F)cc5ncccc5c4F)c3n2)cc1F.
What is the InChIKey of methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
The InChIKey is MXEBEIURWAMTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2/c1-12(20-17(26)9-18-15(21(20)27)4-3-7-28-18)32-11-30-22-23(32)31-19(10-29-22)13-5-6-14(16(25)8-13)24(33)34-2/h3-12H,1-2H3.
What are the key properties of methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate?
methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate has a molecular weight of 463.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate is sourced from PubChem (CID 86566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).