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

C27H18F2N8S — CID 141456407

IUPAC6-[1-[5-(1-benzothiophen-2-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(-c3cc4ccccc4s3)nc21
InChIInChI=1S/C27H18F2N8S/c1-14(24-19(28)9-20-18(25(24)29)7-16(10-30-20)17-11-32-36(2)13-17)37-27-26(34-35-37)31-12-21(33-27)23-8-15-5-3-4-6-22(15)38-23/h3-14H,1-2H3
InChIKeyKEBHGBMBORFWOT-UHFFFAOYSA-N
MW524.56 g/mol
LogP5.94
Rot. Bonds4

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

6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456407) has the molecular formula C27H18F2N8S and a molecular weight of 524.56 g/mol. Its IUPAC name is 6-[1-[5-(1-benzothiophen-2-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-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456407
Molecular FormulaC27H18F2N8S
Molecular Weight524.56 g/mol
Exact Mass524.13
IUPAC Name6-[1-[5-(1-benzothiophen-2-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(-c3cc4ccccc4s3)nc21
InChIInChI=1S/C27H18F2N8S/c1-14(24-19(28)9-20-18(25(24)29)7-16(10-30-20)17-11-32-36(2)13-17)37-27-26(34-35-37)31-12-21(33-27)23-8-15-5-3-4-6-22(15)38-23/h3-14H,1-2H3
InChIKeyKEBHGBMBORFWOT-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-2-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-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline (CID 141456407) is 6-[1-[5-(1-benzothiophen-2-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-2-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-2-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(-c3cc4ccccc4s3)nc21.
What is the InChIKey of 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is KEBHGBMBORFWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N8S/c1-14(24-19(28)9-20-18(25(24)29)7-16(10-30-20)17-11-32-36(2)13-17)37-27-26(34-35-37)31-12-21(33-27)23-8-15-5-3-4-6-22(15)38-23/h3-14H,1-2H3.
What are the key properties of 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline?
6-[1-[5-(1-benzothiophen-2-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-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).