tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate

C23H25ClF2N6O7 — CID 155103146

About tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate

tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate (PubChem CID 155103146) has the molecular formula C23H25ClF2N6O7 and a molecular weight of 570.94 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
• PubChem CID: 155103146
• Molecular Formula: C23H25ClF2N6O7
• Molecular Weight: 570.94 g/mol
• Exact Mass: 570.14
• IUPAC Name: tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
• SMILES: COc1c([N+](=O)[O-])cc(COCC(C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)c(F)c1F
• InChI: InChI=1S/C23H25ClF2N6O7/c1-11(9-38-10-12-6-14(32(35)36)19(37-5)18(26)17(12)25)28-21(33)15-8-27-20-13(7-16(24)30-31(15)20)29-22(34)39-23(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,28,33)(H,29,34)
• InChIKey: IJKQWBWACYOWMD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 159.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate (CID 155103146) is tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate is COc1c([N+](=O)[O-])cc(COCC(C)NC(=O)c2cnc3c(NC(=O)OC(C)(C)C)cc(Cl)nn23)c(F)c1F.

What is the InChIKey of tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?

The InChIKey is IJKQWBWACYOWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6O7/c1-11(9-38-10-12-6-14(32(35)36)19(37-5)18(26)17(12)25)28-21(33)15-8-27-20-13(7-16(24)30-31(15)20)29-22(34)39-23(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,28,33)(H,29,34).

What are the key properties of tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate?

tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate has a molecular weight of 570.94 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate is sourced from PubChem (CID 155103146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).