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

C21H15FIN7O2 — CID 58483088

IUPAC1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(I)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15FIN7O2/c1-25-17-3-2-14(8-16(17)22)30-20(31)9-19(18(10-24)28-30)32-15-4-6-29(7-5-15)21-26-11-13(23)12-27-21/h2-3,8-9,11-12,15H,4-7H2
InChIKeyLWHSGQKRYDIDOF-UHFFFAOYSA-N
MW543.30 g/mol
LogP3.24
Rot. Bonds4

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

1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (PubChem CID 58483088) has the molecular formula C21H15FIN7O2 and a molecular weight of 543.30 g/mol. Its IUPAC name is 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
PubChem CID58483088
Molecular FormulaC21H15FIN7O2
Molecular Weight543.30 g/mol
Exact Mass543.03
IUPAC Name1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(I)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15FIN7O2/c1-25-17-3-2-14(8-16(17)22)30-20(31)9-19(18(10-24)28-30)32-15-4-6-29(7-5-15)21-26-11-13(23)12-27-21/h2-3,8-9,11-12,15H,4-7H2
InChIKeyLWHSGQKRYDIDOF-UHFFFAOYSA-N
XLogP3.24
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(4-cyano-3-fluorophenyl)-6-oxo-4-(1-(5-propylpyrimidin-2-yl)piperidin-4-yloxy)-1,6-dihydropyridazine-3-carboxylate
CID 44621041
1-(4-Cyano-3-fluorophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621044
1-(4-Cyano-3-fluorophenyl)-6-oxo-4-(1-(5-propylpyrimidin-2-yl)piperidin-4-yloxy)-1,6-dihydropyridazine-3-carbonitrile
CID 44621046
1-(4-Cyano-3-fluorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 44621087
1-(6-Cyanopyridin-3-yl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 44621088
4-(1-(5-Bromopyrimidin-2-yl)piperidin-4-yloxy)-1-(4-cyano-3-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carbonitrile
CID 44621089
1-(4-Bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621178
1-(4-Bromo-2-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621179
1-(2-Fluoro-4-isocyanophenyl)-4-[1-[5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridin-2-one
CID 57550049
1-(2-Fluoro-4-isocyanophenyl)-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridin-2-one
CID 57550093
4-[1-(5-Bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile
CID 58483084
1-(3-Fluoro-4-isocyanophenyl)-6-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxypyridazine-3-carbonitrile
CID 58483085

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile (CID 58483088) is 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is [C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(I)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
The InChIKey is LWHSGQKRYDIDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FIN7O2/c1-25-17-3-2-14(8-16(17)22)30-20(31)9-19(18(10-24)28-30)32-15-4-6-29(7-5-15)21-26-11-13(23)12-27-21/h2-3,8-9,11-12,15H,4-7H2.
What are the key properties of 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile?
1-(3-fluoro-4-isocyanophenyl)-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 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-isocyanophenyl)-4-[1-(5-iodopyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 58483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).