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

C26H32Cl2FN3O7 — CID 148916578

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

propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate (PubChem CID 148916578) has the molecular formula C26H32Cl2FN3O7 and a molecular weight of 588.46 g/mol. Its IUPAC name is propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
• PubChem CID: 148916578
• Molecular Formula: C26H32Cl2FN3O7
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.16
• IUPAC Name: propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
• SMILES: CC(C)OC(=O)c1cc(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C26H32Cl2FN3O7/c1-13(2)36-22(33)17-12-18(37-14(3)19-15(27)10-11-16(29)20(19)28)21(31-30-17)32(23(34)38-25(4,5)6)24(35)39-26(7,8)9/h10-14H,1-9H3/t14-/m1/s1
• InChIKey: PJRHYYATGYMSSG-CQSZACIVSA-N
• XLogP: 7.30
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?

The IUPAC name of propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate (CID 148916578) is propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate.

What is the SMILES notation for propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?

The canonical SMILES for propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate is CC(C)OC(=O)c1cc(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1.

What is the InChIKey of propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?

The InChIKey is PJRHYYATGYMSSG-CQSZACIVSA-N. The full InChI is InChI=1S/C26H32Cl2FN3O7/c1-13(2)36-22(33)17-12-18(37-14(3)19-15(27)10-11-16(29)20(19)28)21(31-30-17)32(23(34)38-25(4,5)6)24(35)39-26(7,8)9/h10-14H,1-9H3/t14-/m1/s1.

What are the key properties of propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?

propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate has a molecular weight of 588.46 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 148916578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).