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

C21H15BrFN7O2 — CID 58483084

IUPAC4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(Br)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15BrFN7O2/c1-25-17-3-2-14(8-16(17)23)30-20(31)9-19(18(10-24)28-30)32-15-4-6-29(7-5-15)21-26-11-13(22)12-27-21/h2-3,8-9,11-12,15H,4-7H2
InChIKeyUSUQVUQKUOEYAU-UHFFFAOYSA-N
MW496.30 g/mol
LogP3.39
Rot. Bonds4

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

4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile (PubChem CID 58483084) has the molecular formula C21H15BrFN7O2 and a molecular weight of 496.30 g/mol. Its IUPAC name is 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile
PubChem CID58483084
Molecular FormulaC21H15BrFN7O2
Molecular Weight496.30 g/mol
Exact Mass495.05
IUPAC Name4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(Br)cn4)CC3)cc2=O)cc1F
InChIInChI=1S/C21H15BrFN7O2/c1-25-17-3-2-14(8-16(17)23)30-20(31)9-19(18(10-24)28-30)32-15-4-6-29(7-5-15)21-26-11-13(22)12-27-21/h2-3,8-9,11-12,15H,4-7H2
InChIKeyUSUQVUQKUOEYAU-UHFFFAOYSA-N
XLogP3.39
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile (CID 58483084) is 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile is [C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(c4ncc(Br)cn4)CC3)cc2=O)cc1F.
What is the InChIKey of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile?
The InChIKey is USUQVUQKUOEYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN7O2/c1-25-17-3-2-14(8-16(17)23)30-20(31)9-19(18(10-24)28-30)32-15-4-6-29(7-5-15)21-26-11-13(22)12-27-21/h2-3,8-9,11-12,15H,4-7H2.
What are the key properties of 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile?
4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile has a molecular weight of 496.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]oxy-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 58483084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).