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

C21H17F3N6O2 — CID 67329890

IUPAC1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc(NN)c2C#N)cc1
InChIInChI=1S/C21H17F3N6O2/c1-32-18-7-4-13(21(22,23)24)10-17(18)29-20(31)28-14-5-2-12(3-6-14)15-8-9-27-19(30-26)16(15)11-25/h2-10H,26H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyJQEZYFNWDBJKKD-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.58
Rot. Bonds5

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

1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 67329890) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID67329890
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc(NN)c2C#N)cc1
InChIInChI=1S/C21H17F3N6O2/c1-32-18-7-4-13(21(22,23)24)10-17(18)29-20(31)28-14-5-2-12(3-6-14)15-8-9-27-19(30-26)16(15)11-25/h2-10H,26H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyJQEZYFNWDBJKKD-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'}

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Related Compounds

1-(2-Methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 3912902
1-Pyridin-2-yl-3-[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]urea
CID 127027297
1-[5-(6-Methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]-3-pyridin-2-ylurea
CID 127027298
1-[4-[2-(Ethylamino)-4-pyridinyl]-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)urea
CID 145993221
4-(3-amino-4-methoxyphenyl)-N-(3-fluorophenyl)pyridin-2-amine
CID 10018194
1-[2-Methoxy-5-(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 23109019
1-(5-Fluoro-2-methoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 44480613
1-[2-Methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-methylpyridin-4-yl)phenyl]urea
CID 67053152
1-[5-(3-Cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 67329655
1-[4-(4-Cyano-5-hydrazinylpyridin-3-yl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 67329774
N-[3-[6-[2-(trifluoromethoxy)anilino]pyridin-3-yl]phenyl]acetamide
CID 68564958
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69450048

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 67329890) is 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc(NN)c2C#N)cc1.
What is the InChIKey of 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JQEZYFNWDBJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-32-18-7-4-13(21(22,23)24)10-17(18)29-20(31)28-14-5-2-12(3-6-14)15-8-9-27-19(30-26)16(15)11-25/h2-10H,26H2,1H3,(H,27,30)(H2,28,29,31).
What are the key properties of 1-[4-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[4-(3-cyano-2-hydrazinyl-4-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-(3-cyano-2-hydrazinyl-4-pyridinyl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67329890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).