3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile

C27H17FN8 — CID 155076153

IUPAC3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nn(Cc4ccccc4)nc3c2-c2ccc3nccnc3c2)c1F
InChIInChI=1S/C27H17FN8/c28-23-18(14-29)7-4-8-19(23)24-22(17-9-10-20-21(13-17)32-12-11-31-20)25-26(27(30)33-24)35-36(34-25)15-16-5-2-1-3-6-16/h1-13H,15H2,(H2,30,33)
InChIKeyPBKWTHLCZWQZCW-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.74
Rot. Bonds4

About 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile

3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile (PubChem CID 155076153) has the molecular formula C27H17FN8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile
PubChem CID155076153
Molecular FormulaC27H17FN8
Molecular Weight472.49 g/mol
Exact Mass472.16
IUPAC Name3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3nn(Cc4ccccc4)nc3c2-c2ccc3nccnc3c2)c1F
InChIInChI=1S/C27H17FN8/c28-23-18(14-29)7-4-8-19(23)24-22(17-9-10-20-21(13-17)32-12-11-31-20)25-26(27(30)33-24)35-36(34-25)15-16-5-2-1-3-6-16/h1-13H,15H2,(H2,30,33)
InChIKeyPBKWTHLCZWQZCW-UHFFFAOYSA-N
XLogP4.74
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile?
The IUPAC name of 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile (CID 155076153) is 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile is N#Cc1cccc(-c2nc(N)c3nn(Cc4ccccc4)nc3c2-c2ccc3nccnc3c2)c1F.
What is the InChIKey of 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile?
The InChIKey is PBKWTHLCZWQZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN8/c28-23-18(14-29)7-4-8-19(23)24-22(17-9-10-20-21(13-17)32-12-11-31-20)25-26(27(30)33-24)35-36(34-25)15-16-5-2-1-3-6-16/h1-13H,15H2,(H2,30,33).
What are the key properties of 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile?
3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile has a molecular weight of 472.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-benzyl-7-quinoxalin-6-yltriazolo[4,5-c]pyridin-6-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 155076153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).