1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile

C21H15FIN7O2 — CID 44621044

IUPAC1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(I)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15FIN7O2/c22-17-7-15(2-1-13(17)9-24)30-20(31)8-19(18(10-25)28-30)32-16-3-5-29(6-4-16)21-26-11-14(23)12-27-21/h1-2,7-8,11-12,16H,3-6H2
InChIKeyZTKCFYYPXNYKQS-UHFFFAOYSA-N
MW543.30 g/mol
LogP2.56
Rot. Bonds4

About 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile

1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (PubChem CID 44621044) has the molecular formula C21H15FIN7O2 and a molecular weight of 543.30 g/mol. Its IUPAC name is 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
PubChem CID44621044
Molecular FormulaC21H15FIN7O2
Molecular Weight543.30 g/mol
Exact Mass543.03
IUPAC Name1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(I)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15FIN7O2/c22-17-7-15(2-1-13(17)9-24)30-20(31)8-19(18(10-25)28-30)32-16-3-5-29(6-4-16)21-26-11-14(23)12-27-21/h1-2,7-8,11-12,16H,3-6H2
InChIKeyZTKCFYYPXNYKQS-UHFFFAOYSA-N
XLogP2.56
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (CID 44621044) is 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is N#Cc1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(I)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The InChIKey is ZTKCFYYPXNYKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FIN7O2/c22-17-7-15(2-1-13(17)9-24)30-20(31)8-19(18(10-25)28-30)32-16-3-5-29(6-4-16)21-26-11-14(23)12-27-21/h1-2,7-8,11-12,16H,3-6H2.
What are the key properties of 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile has a molecular weight of 543.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 44621044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).