6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline

C27H19FN8S — CID 141456398

IUPAC6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1csc2ccccc12
InChIInChI=1S/C27H19FN8S/c1-14(19-8-15-7-16(17-11-30-36(2)12-17)10-29-22(15)9-21(19)28)24-25(32-27-26(31-24)33-35-34-27)20-13-37-23-6-4-3-5-18(20)23/h3-14H,1-2H3,(H,31,32,33,34,35)
InChIKeyXGIWTVXZGCGAOJ-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.87
Rot. Bonds4

About 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline

6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456398) has the molecular formula C27H19FN8S and a molecular weight of 506.57 g/mol. Its IUPAC name is 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456398
Molecular FormulaC27H19FN8S
Molecular Weight506.57 g/mol
Exact Mass506.14
IUPAC Name6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1csc2ccccc12
InChIInChI=1S/C27H19FN8S/c1-14(19-8-15-7-16(17-11-30-36(2)12-17)10-29-22(15)9-21(19)28)24-25(32-27-26(31-24)33-35-34-27)20-13-37-23-6-4-3-5-18(20)23/h3-14H,1-2H3,(H,31,32,33,34,35)
InChIKeyXGIWTVXZGCGAOJ-UHFFFAOYSA-N
XLogP5.87
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline (CID 141456398) is 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline is CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1csc2ccccc12.
What is the InChIKey of 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is XGIWTVXZGCGAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN8S/c1-14(19-8-15-7-16(17-11-30-36(2)12-17)10-29-22(15)9-21(19)28)24-25(32-27-26(31-24)33-35-34-27)20-13-37-23-6-4-3-5-18(20)23/h3-14H,1-2H3,(H,31,32,33,34,35).
What are the key properties of 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline?
6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 506.57 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-(1-benzothiophen-3-yl)-2H-triazolo[4,5-b]pyrazin-5-yl]ethyl]-7-fluoro-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).