propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

C21H20FN5O4 — CID 58483093

IUPACpropan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(C(=O)OC(C)C)CC3)cc2=O)cc1F
InChIInChI=1S/C21H20FN5O4/c1-13(2)30-21(29)26-8-6-15(7-9-26)31-19-11-20(28)27(25-18(19)12-23)14-4-5-17(24-3)16(22)10-14/h4-5,10-11,13,15H,6-9H2,1-2H3
InChIKeyJQXUVLLYBVMWPT-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.18
Rot. Bonds4

About propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58483093) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58483093
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Namepropan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(C(=O)OC(C)C)CC3)cc2=O)cc1F
InChIInChI=1S/C21H20FN5O4/c1-13(2)30-21(29)26-8-6-15(7-9-26)31-19-11-20(28)27(25-18(19)12-23)14-4-5-17(24-3)16(22)10-14/h4-5,10-11,13,15H,6-9H2,1-2H3
InChIKeyJQXUVLLYBVMWPT-UHFFFAOYSA-N
XLogP3.18
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate (CID 58483093) is propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is [C-]#[N+]c1ccc(-n2nc(C#N)c(OC3CCN(C(=O)OC(C)C)CC3)cc2=O)cc1F.
What is the InChIKey of propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JQXUVLLYBVMWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-13(2)30-21(29)26-8-6-15(7-9-26)31-19-11-20(28)27(25-18(19)12-23)14-4-5-17(24-3)16(22)10-14/h4-5,10-11,13,15H,6-9H2,1-2H3.
What are the key properties of propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 425.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-cyano-1-(3-fluoro-4-isocyanophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58483093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).