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

C24H27ClF2N6O7 — CID 155692216

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

tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (PubChem CID 155692216) has the molecular formula C24H27ClF2N6O7 and a molecular weight of 584.96 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
• PubChem CID: 155692216
• Molecular Formula: C24H27ClF2N6O7
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.16
• IUPAC Name: tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
• SMILES: COc1c([N+](=O)[O-])cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)c(F)c1F
• InChI: InChI=1S/C24H27ClF2N6O7/c1-12(10-39-11-13-7-14(33(36)37)20(38-6)19(27)18(13)26)29-22(34)16-9-28-21-15(8-17(25)30-32(16)21)31(5)23(35)40-24(2,3)4/h7-9,12H,10-11H2,1-6H3,(H,29,34)/t12-/m1/s1
• InChIKey: RFPDACJXKCSKMT-GFCCVEGCSA-N
• XLogP: 4.28
• TPSA: 150.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (CID 155692216) is tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

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

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

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

The InChIKey is RFPDACJXKCSKMT-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H27ClF2N6O7/c1-12(10-39-11-13-7-14(33(36)37)20(38-6)19(27)18(13)26)29-22(34)16-9-28-21-15(8-17(25)30-32(16)21)31(5)23(35)40-24(2,3)4/h7-9,12H,10-11H2,1-6H3,(H,29,34)/t12-/m1/s1.

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

tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate has a molecular weight of 584.96 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 155692216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).