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

C28H20FN9 — CID 141456395

IUPAC7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1cncc2ccccc12
InChIInChI=1S/C28H20FN9/c1-15(21-8-17-7-18(19-12-32-38(2)14-19)11-31-24(17)9-23(21)29)25-26(34-28-27(33-25)35-37-36-28)22-13-30-10-16-5-3-4-6-20(16)22/h3-15H,1-2H3,(H,33,34,35,36,37)
InChIKeyNUDKXKFPSOSYNU-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.20
Rot. Bonds4

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

7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456395) has the molecular formula C28H20FN9 and a molecular weight of 501.53 g/mol. Its IUPAC name is 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456395
Molecular FormulaC28H20FN9
Molecular Weight501.53 g/mol
Exact Mass501.18
IUPAC Name7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1cncc2ccccc12
InChIInChI=1S/C28H20FN9/c1-15(21-8-17-7-18(19-12-32-38(2)14-19)11-31-24(17)9-23(21)29)25-26(34-28-27(33-25)35-37-36-28)22-13-30-10-16-5-3-4-6-20(16)22/h3-15H,1-2H3,(H,33,34,35,36,37)
InChIKeyNUDKXKFPSOSYNU-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-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline (CID 141456395) is 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline is CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)c1nc2n[nH]nc2nc1-c1cncc2ccccc12.
What is the InChIKey of 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is NUDKXKFPSOSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN9/c1-15(21-8-17-7-18(19-12-32-38(2)14-19)11-31-24(17)9-23(21)29)25-26(34-28-27(33-25)35-37-36-28)22-13-30-10-16-5-3-4-6-20(16)22/h3-15H,1-2H3,(H,33,34,35,36,37).
What are the key properties of 7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
7-fluoro-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)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-6-[1-(6-isoquinolin-4-yl-2H-triazolo[4,5-b]pyrazin-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).