7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline

C23H18FN5S — CID 86566481

IUPAC7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
SMILESCSc1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1
InChIInChI=1S/C23H18FN5S/c1-14(18-10-16-4-3-9-25-20(16)11-19(18)24)29-13-27-22-23(29)28-21(12-26-22)15-5-7-17(30-2)8-6-15/h3-14H,1-2H3
InChIKeyDOGMDVDNWPABJU-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.51
Rot. Bonds4

About 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline

7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline (PubChem CID 86566481) has the molecular formula C23H18FN5S and a molecular weight of 415.50 g/mol. Its IUPAC name is 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline.

Molecular Properties

Compound Name7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
PubChem CID86566481
Molecular FormulaC23H18FN5S
Molecular Weight415.50 g/mol
Exact Mass415.13
IUPAC Name7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
SMILESCSc1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1
InChIInChI=1S/C23H18FN5S/c1-14(18-10-16-4-3-9-25-20(16)11-19(18)24)29-13-27-22-23(29)28-21(12-26-22)15-5-7-17(30-2)8-6-15/h3-14H,1-2H3
InChIKeyDOGMDVDNWPABJU-UHFFFAOYSA-N
XLogP5.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline?
The IUPAC name of 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline (CID 86566481) is 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline.
What is the SMILES notation for 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline?
The canonical SMILES for 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline is CSc1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1.
What is the InChIKey of 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline?
The InChIKey is DOGMDVDNWPABJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5S/c1-14(18-10-16-4-3-9-25-20(16)11-19(18)24)29-13-27-22-23(29)28-21(12-26-22)15-5-7-17(30-2)8-6-15/h3-14H,1-2H3.
What are the key properties of 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline?
7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline has a molecular weight of 415.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline is sourced from PubChem (CID 86566481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).