2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile

C24H17FN4 — CID 10362373

IUPAC2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-c1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIInChI=1S/C24H17FN4/c25-22-9-10-23(20(12-22)14-26)19-8-4-7-18(11-19)21-13-24(29-28-16-21)27-15-17-5-2-1-3-6-17/h1-13,16H,15H2,(H,27,29)
InChIKeyDOKRNNGQSIBWOU-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.43
Rot. Bonds5

About 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile

2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile (PubChem CID 10362373) has the molecular formula C24H17FN4 and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile
PubChem CID10362373
Molecular FormulaC24H17FN4
Molecular Weight380.43 g/mol
Exact Mass380.14
IUPAC Name2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-c1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIInChI=1S/C24H17FN4/c25-22-9-10-23(20(12-22)14-26)19-8-4-7-18(11-19)21-13-24(29-28-16-21)27-15-17-5-2-1-3-6-17/h1-13,16H,15H2,(H,27,29)
InChIKeyDOKRNNGQSIBWOU-UHFFFAOYSA-N
XLogP5.43
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile (CID 10362373) is 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1-c1cccc(-c2cnnc(NCc3ccccc3)c2)c1.
What is the InChIKey of 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile?
The InChIKey is DOKRNNGQSIBWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4/c25-22-9-10-23(20(12-22)14-26)19-8-4-7-18(11-19)21-13-24(29-28-16-21)27-15-17-5-2-1-3-6-17/h1-13,16H,15H2,(H,27,29).
What are the key properties of 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile?
2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile has a molecular weight of 380.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(benzylamino)pyridazin-4-yl]phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 10362373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).