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

C20H16F3N7O2 — CID 67329655

IUPAC1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc(NN)c2C#N)cn1
InChIInChI=1S/C20H16F3N7O2/c1-32-16-4-3-12(20(21,22)23)8-15(16)28-19(31)29-17-5-2-11(10-27-17)13-6-7-26-18(30-25)14(13)9-24/h2-8,10H,25H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyBAKUTTFFCCLVNO-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.97
Rot. Bonds5

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

1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 67329655) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID67329655
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc(NN)c2C#N)cn1
InChIInChI=1S/C20H16F3N7O2/c1-32-16-4-3-12(20(21,22)23)8-15(16)28-19(31)29-17-5-2-11(10-27-17)13-6-7-26-18(30-25)14(13)9-24/h2-8,10H,25H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyBAKUTTFFCCLVNO-UHFFFAOYSA-N
XLogP3.97
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-(2-Methoxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133128
4-(2-Methoxy-5-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732426
1-Pyridin-4-yl-3-[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]urea
CID 127025158
1-Pyridin-2-yl-3-[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]urea
CID 127027297
1-Pyridin-2-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea
CID 127027620
1-Pyridin-4-yl-3-[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]urea
CID 127035009
1-[5-(6-Methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]-3-pyridin-4-ylurea
CID 127036183
1-[5-(6-Methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]-3-pyridin-2-ylurea
CID 127027298
N-(2-methoxy-5-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
CID 725921
1-(3-Cyanophenyl)-3-(3-phenylmethoxypyridin-2-yl)urea
CID 5116189
1-(5-Methylpyrazin-2-yl)-3-[2-(pyridin-3-ylmethoxy)-5-(trifluoromethyl)phenyl]urea
CID 22046483
1-[5-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 24896713

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea (CID 67329655) is 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2ccnc(NN)c2C#N)cn1.
What is the InChIKey of 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BAKUTTFFCCLVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-32-16-4-3-12(20(21,22)23)8-15(16)28-19(31)29-17-5-2-11(10-27-17)13-6-7-26-18(30-25)14(13)9-24/h2-8,10H,25H2,1H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 443.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-cyano-2-hydrazinyl-4-pyridinyl)-2-pyridinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67329655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).