tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate

C23H28ClFN6O5 — CID 164786184

About tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate

tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate (PubChem CID 164786184) has the molecular formula C23H28ClFN6O5 and a molecular weight of 522.97 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate
• PubChem CID: 164786184
• Molecular Formula: C23H28ClFN6O5
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.18
• IUPAC Name: tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate
• SMILES: COc1cc(F)c(COC[C@@H](C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)cc1N
• InChI: InChI=1S/C23H28ClFN6O5/c1-12(10-35-11-13-6-15(26)18(34-5)7-14(13)25)28-21(32)17-9-27-20-16(8-19(24)30-31(17)20)29-22(33)36-23(2,3)4/h6-9,12H,10-11,26H2,1-5H3,(H,28,32)(H,29,33)/t12-/m1/s1
• InChIKey: ZRAKYOMQDSPIGP-GFCCVEGCSA-N
• XLogP: 3.79
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate (CID 164786184) is tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate is COc1cc(F)c(COC[C@@H](C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)cc1N.

What is the InChIKey of tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate?

The InChIKey is ZRAKYOMQDSPIGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H28ClFN6O5/c1-12(10-35-11-13-6-15(26)18(34-5)7-14(13)25)28-21(32)17-9-27-20-16(8-19(24)30-31(17)20)29-22(33)36-23(2,3)4/h6-9,12H,10-11,26H2,1-5H3,(H,28,32)(H,29,33)/t12-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate?

tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate has a molecular weight of 522.97 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2R)-1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]carbamate is sourced from PubChem (CID 164786184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).