1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

C21H17F3N6O2 — CID 67329774

IUPAC1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc(NN)c2C#N)cc1
InChIInChI=1S/C21H17F3N6O2/c1-32-19-7-4-13(21(22,23)24)8-17(19)29-20(31)28-14-5-2-12(3-6-14)16-10-27-11-18(30-26)15(16)9-25/h2-8,10-11,30H,26H2,1H3,(H2,28,29,31)
InChIKeyBQAPYRSGLZLPFI-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.58
Rot. Bonds5

About 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 67329774) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID67329774
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc(NN)c2C#N)cc1
InChIInChI=1S/C21H17F3N6O2/c1-32-19-7-4-13(21(22,23)24)8-17(19)29-20(31)28-14-5-2-12(3-6-14)16-10-27-11-18(30-26)15(16)9-25/h2-8,10-11,30H,26H2,1H3,(H2,28,29,31)
InChIKeyBQAPYRSGLZLPFI-UHFFFAOYSA-N
XLogP4.58
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea 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 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 67329774) is 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc(NN)c2C#N)cc1.
What is the InChIKey of 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BQAPYRSGLZLPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-32-19-7-4-13(21(22,23)24)8-17(19)29-20(31)28-14-5-2-12(3-6-14)16-10-27-11-18(30-26)15(16)9-25/h2-8,10-11,30H,26H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 442.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyano-5-hydrazinyl-3-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67329774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).