3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile

C22H16FN5 — CID 156734067

IUPAC3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile
SMILESN#Cc1cc(F)cc(CNc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C22H16FN5/c23-17-10-15(13-24)9-16(11-17)14-26-19-5-7-22-20(12-19)21(27-28-22)6-4-18-3-1-2-8-25-18/h1-12,26H,14H2,(H,27,28)/b6-4+
InChIKeyVELQWDIGSWMICE-GQCTYLIASA-N
MW369.40 g/mol
LogP4.75
Rot. Bonds5

About 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile

3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile (PubChem CID 156734067) has the molecular formula C22H16FN5 and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile
PubChem CID156734067
Molecular FormulaC22H16FN5
Molecular Weight369.40 g/mol
Exact Mass369.14
IUPAC Name3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile
SMILESN#Cc1cc(F)cc(CNc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C22H16FN5/c23-17-10-15(13-24)9-16(11-17)14-26-19-5-7-22-20(12-19)21(27-28-22)6-4-18-3-1-2-8-25-18/h1-12,26H,14H2,(H,27,28)/b6-4+
InChIKeyVELQWDIGSWMICE-GQCTYLIASA-N
XLogP4.75
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile 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-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile (CID 156734067) is 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile is N#Cc1cc(F)cc(CNc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1.
What is the InChIKey of 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile?
The InChIKey is VELQWDIGSWMICE-GQCTYLIASA-N. The full InChI is InChI=1S/C22H16FN5/c23-17-10-15(13-24)9-16(11-17)14-26-19-5-7-22-20(12-19)21(27-28-22)6-4-18-3-1-2-8-25-18/h1-12,26H,14H2,(H,27,28)/b6-4+.
What are the key properties of 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile?
3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile has a molecular weight of 369.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 156734067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).