6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline

C27H18F2N8S — CID 141456413

IUPAC6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3csc4ccccc34)nc21
InChIInChI=1S/C27H18F2N8S/c1-14(24-20(28)8-21-18(25(24)29)7-15(9-30-21)16-10-32-36(2)12-16)37-27-26(34-35-37)31-11-22(33-27)19-13-38-23-6-4-3-5-17(19)23/h3-14H,1-2H3
InChIKeyRAMLJXQVIFMLHX-UHFFFAOYSA-N
MW524.56 g/mol
LogP5.94
Rot. Bonds4

About 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline

6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456413) has the molecular formula C27H18F2N8S and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456413
Molecular FormulaC27H18F2N8S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC Name6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3csc4ccccc34)nc21
InChIInChI=1S/C27H18F2N8S/c1-14(24-20(28)8-21-18(25(24)29)7-15(9-30-21)16-10-32-36(2)12-16)37-27-26(34-35-37)31-11-22(33-27)19-13-38-23-6-4-3-5-17(19)23/h3-14H,1-2H3
InChIKeyRAMLJXQVIFMLHX-UHFFFAOYSA-N
XLogP5.94
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline (CID 141456413) is 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline is CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3csc4ccccc34)nc21.
What is the InChIKey of 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is RAMLJXQVIFMLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N8S/c1-14(24-20(28)8-21-18(25(24)29)7-15(9-30-21)16-10-32-36(2)12-16)37-27-26(34-35-37)31-11-22(33-27)19-13-38-23-6-4-3-5-17(19)23/h3-14H,1-2H3.
What are the key properties of 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 524.56 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[5-(1-benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).