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

C28H20FN9 — CID 141370359

IUPAC7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline
SMILESCC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1cnc2ccccc2c1
InChIInChI=1S/C28H20FN9/c1-15(21-9-17-8-18(20-13-32-38(2)14-20)11-31-24(17)10-22(21)29)25-26(34-28-27(33-25)35-37-36-28)19-7-16-5-3-4-6-23(16)30-12-19/h3-15H,1-2H3,(H,33,34,35,36,37)
InChIKeyCJUFSORGWZLIFU-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.20
Rot. Bonds4

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

7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline (PubChem CID 141370359) has the molecular formula C28H20FN9 and a molecular weight of 501.53 g/mol. Its IUPAC name is 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline.

Molecular Properties

Compound Name7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline
PubChem CID141370359
Molecular FormulaC28H20FN9
Molecular Weight501.53 g/mol
Exact Mass501.18
IUPAC Name7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline
SMILESCC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1cnc2ccccc2c1
InChIInChI=1S/C28H20FN9/c1-15(21-9-17-8-18(20-13-32-38(2)14-20)11-31-24(17)10-22(21)29)25-26(34-28-27(33-25)35-37-36-28)19-7-16-5-3-4-6-23(16)30-12-19/h3-15H,1-2H3,(H,33,34,35,36,37)
InChIKeyCJUFSORGWZLIFU-UHFFFAOYSA-N
XLogP5.20
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline?
The IUPAC name of 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline (CID 141370359) is 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline.
What is the SMILES notation for 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline?
The canonical SMILES for 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline is CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1cnc2ccccc2c1.
What is the InChIKey of 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline?
The InChIKey is CJUFSORGWZLIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN9/c1-15(21-9-17-8-18(20-13-32-38(2)14-20)11-31-24(17)10-22(21)29)25-26(34-28-27(33-25)35-37-36-28)19-7-16-5-3-4-6-23(16)30-12-19/h3-15H,1-2H3,(H,33,34,35,36,37).
What are the key properties of 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline?
7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline has a molecular weight of 501.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(6-quinolin-3-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]quinoline is sourced from PubChem (CID 141370359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).