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

C17H16BrFN4O5 — CID 67447301

IUPAC4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
SMILESNC(=O)c1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C17H16BrFN4O5/c18-11-2-1-9(7-12(11)19)23-14(24)8-13(15(21-23)16(20)25)28-10-3-5-22(6-4-10)17(26)27/h1-2,7-8,10H,3-6H2,(H2,20,25)(H,26,27)
InChIKeyMLHILXAYGQNQAB-UHFFFAOYSA-N
MW455.24 g/mol
LogP1.75
Rot. Bonds4

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

4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 67447301) has the molecular formula C17H16BrFN4O5 and a molecular weight of 455.24 g/mol. Its IUPAC name is 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID67447301
Molecular FormulaC17H16BrFN4O5
Molecular Weight455.24 g/mol
Exact Mass454.03
IUPAC Name4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
SMILESNC(=O)c1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C17H16BrFN4O5/c18-11-2-1-9(7-12(11)19)23-14(24)8-13(15(21-23)16(20)25)28-10-3-5-22(6-4-10)17(26)27/h1-2,7-8,10H,3-6H2,(H2,20,25)(H,26,27)
InChIKeyMLHILXAYGQNQAB-UHFFFAOYSA-N
XLogP1.75
TPSA127.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid (CID 67447301) is 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid is NC(=O)c1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is MLHILXAYGQNQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O5/c18-11-2-1-9(7-12(11)19)23-14(24)8-13(15(21-23)16(20)25)28-10-3-5-22(6-4-10)17(26)27/h1-2,7-8,10H,3-6H2,(H2,20,25)(H,26,27).
What are the key properties of 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid?
4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 455.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-3-fluorophenyl)-3-carbamoyl-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67447301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).