tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H37Cl2FN6O7 — CID 90326868

About tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90326868) has the molecular formula C31H37Cl2FN6O7 and a molecular weight of 695.58 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 90326868
• Molecular Formula: C31H37Cl2FN6O7
• Molecular Weight: 695.58 g/mol
• Exact Mass: 694.21
• IUPAC Name: tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(Oc1cc(C(=O)Nc2cnn(C3CCOCC3)c2)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C31H37Cl2FN6O7/c1-17(24-20(32)8-9-21(34)25(24)33)45-23-14-22(27(41)36-18-15-35-39(16-18)19-10-12-44-13-11-19)37-38-26(23)40(28(42)46-30(2,3)4)29(43)47-31(5,6)7/h8-9,14-17,19H,10-13H2,1-7H3,(H,36,41)
• InChIKey: HELLDAHOWSOVSB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.58
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90326868) is tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(Oc1cc(C(=O)Nc2cnn(C3CCOCC3)c2)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HELLDAHOWSOVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2FN6O7/c1-17(24-20(32)8-9-21(34)25(24)33)45-23-14-22(27(41)36-18-15-35-39(16-18)19-10-12-44-13-11-19)37-38-26(23)40(28(42)46-30(2,3)4)29(43)47-31(5,6)7/h8-9,14-17,19H,10-13H2,1-7H3,(H,36,41).

What are the key properties of tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 695.58 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).