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

C23H26Cl2FN3O7 — CID 67251595

IUPAC6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nnc(C(=O)O)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H26Cl2FN3O7/c1-22(2,3)35-20(32)29(21(33)36-23(4,5)6)18-16(11-15(19(30)31)27-28-18)34-10-9-12-13(24)7-8-14(26)17(12)25/h7-8,11H,9-10H2,1-6H3,(H,30,31)
InChIKeyJPWKXWXFOZHIQL-UHFFFAOYSA-N
MW546.38 g/mol
LogP5.92
Rot. Bonds6

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

6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid (PubChem CID 67251595) 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-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
PubChem CID67251595
Molecular FormulaC23H26Cl2FN3O7
Molecular Weight546.38 g/mol
Exact Mass545.11
IUPAC Name6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nnc(C(=O)O)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C23H26Cl2FN3O7/c1-22(2,3)35-20(32)29(21(33)36-23(4,5)6)18-16(11-15(19(30)31)27-28-18)34-10-9-12-13(24)7-8-14(26)17(12)25/h7-8,11H,9-10H2,1-6H3,(H,30,31)
InChIKeyJPWKXWXFOZHIQL-UHFFFAOYSA-N
XLogP5.92
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid (CID 67251595) is 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(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-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nnc(C(=O)O)cc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
The InChIKey is JPWKXWXFOZHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O7/c1-22(2,3)35-20(32)29(21(33)36-23(4,5)6)18-16(11-15(19(30)31)27-28-18)34-10-9-12-13(24)7-8-14(26)17(12)25/h7-8,11H,9-10H2,1-6H3,(H,30,31).
What are the key properties of 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid?
6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid has a molecular weight of 546.38 g/mol, XLogP of 5.92, 6 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-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67251595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).