2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine

C23H20FN5O — CID 70082515

IUPAC2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine
SMILESNC(=Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)Nc1ccncc1
InChIInChI=1S/C23H20FN5O/c24-21-14-16(7-9-20(21)17-4-2-1-3-5-17)6-8-19-15-22(30-29-19)28-23(25)27-18-10-12-26-13-11-18/h1-5,7,9-15H,6,8H2,(H3,25,26,27,28)
InChIKeySCVDSQDJHORNMB-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.72
Rot. Bonds6

About 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine

2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine (PubChem CID 70082515) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine
PubChem CID70082515
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine
SMILESNC(=Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)Nc1ccncc1
InChIInChI=1S/C23H20FN5O/c24-21-14-16(7-9-20(21)17-4-2-1-3-5-17)6-8-19-15-22(30-29-19)28-23(25)27-18-10-12-26-13-11-18/h1-5,7,9-15H,6,8H2,(H3,25,26,27,28)
InChIKeySCVDSQDJHORNMB-UHFFFAOYSA-N
XLogP4.72
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine 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 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine (CID 70082515) is 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine is NC(=Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)Nc1ccncc1.
What is the InChIKey of 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine?
The InChIKey is SCVDSQDJHORNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-21-14-16(7-9-20(21)17-4-2-1-3-5-17)6-8-19-15-22(30-29-19)28-23(25)27-18-10-12-26-13-11-18/h1-5,7,9-15H,6,8H2,(H3,25,26,27,28).
What are the key properties of 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine?
2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine has a molecular weight of 401.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 70082515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).