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

C23H16F2N8S — CID 141456399

IUPAC5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccsc3)nc21
InChIInChI=1S/C23H16F2N8S/c1-12(33-23-22(30-31-33)27-9-19(29-23)13-3-4-34-11-13)20-17(24)6-18-16(21(20)25)5-14(7-26-18)15-8-28-32(2)10-15/h3-12H,1-2H3
InChIKeyNZWKLIDQQMDHFM-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.79
Rot. Bonds4

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

5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline (PubChem CID 141456399) has the molecular formula C23H16F2N8S and a molecular weight of 474.50 g/mol. Its IUPAC name is 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline.

Molecular Properties

Compound Name5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
PubChem CID141456399
Molecular FormulaC23H16F2N8S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
SMILESCC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccsc3)nc21
InChIInChI=1S/C23H16F2N8S/c1-12(33-23-22(30-31-33)27-9-19(29-23)13-3-4-34-11-13)20-17(24)6-18-16(21(20)25)5-14(7-26-18)15-8-28-32(2)10-15/h3-12H,1-2H3
InChIKeyNZWKLIDQQMDHFM-UHFFFAOYSA-N
XLogP4.79
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline?
The IUPAC name of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline (CID 141456399) is 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline.
What is the SMILES notation for 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline?
The canonical SMILES for 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline is CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3ccsc3)nc21.
What is the InChIKey of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline?
The InChIKey is NZWKLIDQQMDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N8S/c1-12(33-23-22(30-31-33)27-9-19(29-23)13-3-4-34-11-13)20-17(24)6-18-16(21(20)25)5-14(7-26-18)15-8-28-32(2)10-15/h3-12H,1-2H3.
What are the key properties of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline?
5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline has a molecular weight of 474.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-thiophen-3-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline is sourced from PubChem (CID 141456399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).