6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid

C23H26Cl2FN3O7 — CID 58328389

IUPAC6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
SMILESCC(Oc1cc(C(=O)O)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H26Cl2FN3O7/c1-11(16-12(24)8-9-13(26)17(16)25)34-15-10-14(19(30)31)27-28-18(15)29(20(32)35-22(2,3)4)21(33)36-23(5,6)7/h8-11H,1-7H3,(H,30,31)
InChIKeyLEVDRQYTINUSCC-UHFFFAOYSA-N
MW546.38 g/mol
LogP6.44
Rot. Bonds5

About 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid

6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid (PubChem CID 58328389) has the molecular formula C23H26Cl2FN3O7 and a molecular weight of 546.38 g/mol. Its IUPAC name is 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
PubChem CID58328389
Molecular FormulaC23H26Cl2FN3O7
Molecular Weight546.38 g/mol
Exact Mass545.11
IUPAC Name6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
SMILESCC(Oc1cc(C(=O)O)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H26Cl2FN3O7/c1-11(16-12(24)8-9-13(26)17(16)25)34-15-10-14(19(30)31)27-28-18(15)29(20(32)35-22(2,3)4)21(33)36-23(5,6)7/h8-11H,1-7H3,(H,30,31)
InChIKeyLEVDRQYTINUSCC-UHFFFAOYSA-N
XLogP6.44
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid (CID 58328389) is 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid is CC(Oc1cc(C(=O)O)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
The InChIKey is LEVDRQYTINUSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O7/c1-11(16-12(24)8-9-13(26)17(16)25)34-15-10-14(19(30)31)27-28-18(15)29(20(32)35-22(2,3)4)21(33)36-23(5,6)7/h8-11H,1-7H3,(H,30,31).
What are the key properties of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid has a molecular weight of 546.38 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 58328389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).