4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid

C17H14BrFN4O4 — CID 67446897

IUPAC4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
SMILESN#Cc1nn(-c2ccc(Br)cc2F)c(=O)cc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C17H14BrFN4O4/c18-10-1-2-14(12(19)7-10)23-16(24)8-15(13(9-20)21-23)27-11-3-5-22(6-4-11)17(25)26/h1-2,7-8,11H,3-6H2,(H,25,26)
InChIKeyZLWOWTFRINCTFP-UHFFFAOYSA-N
MW437.23 g/mol
LogP2.53
Rot. Bonds3

About 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid

4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67446897) has the molecular formula C17H14BrFN4O4 and a molecular weight of 437.23 g/mol. Its IUPAC name is 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID67446897
Molecular FormulaC17H14BrFN4O4
Molecular Weight437.23 g/mol
Exact Mass436.02
IUPAC Name4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
SMILESN#Cc1nn(-c2ccc(Br)cc2F)c(=O)cc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C17H14BrFN4O4/c18-10-1-2-14(12(19)7-10)23-16(24)8-15(13(9-20)21-23)27-11-3-5-22(6-4-11)17(25)26/h1-2,7-8,11H,3-6H2,(H,25,26)
InChIKeyZLWOWTFRINCTFP-UHFFFAOYSA-N
XLogP2.53
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid (CID 67446897) is 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid is N#Cc1nn(-c2ccc(Br)cc2F)c(=O)cc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is ZLWOWTFRINCTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O4/c18-10-1-2-14(12(19)7-10)23-16(24)8-15(13(9-20)21-23)27-11-3-5-22(6-4-11)17(25)26/h1-2,7-8,11H,3-6H2,(H,25,26).
What are the key properties of 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 437.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-2-fluorophenyl)-3-cyano-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67446897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).