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

C23H25ClF2N6O7 — CID 155103149

IUPACtert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
SMILESCOc1c([N+](=O)[O-])cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C(=O)O)C(C)(C)C)cc(Cl)nn23)c(F)c1F
InChIInChI=1S/C23H25ClF2N6O7/c1-11(9-39-10-12-6-13(32(36)37)19(38-5)18(26)17(12)25)28-21(33)15-8-27-20-14(7-16(24)29-31(15)20)30(22(34)35)23(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,28,33)(H,34,35)/t11-/m1/s1
InChIKeyAMBRIVLVZKFDRZ-LLVKDONJSA-N
MW570.94 g/mol
LogP4.20
Rot. Bonds9

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

tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid (PubChem CID 155103149) has the molecular formula C23H25ClF2N6O7 and a molecular weight of 570.94 g/mol. Its IUPAC name is tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
PubChem CID155103149
Molecular FormulaC23H25ClF2N6O7
Molecular Weight570.94 g/mol
Exact Mass570.14
IUPAC Nametert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
SMILESCOc1c([N+](=O)[O-])cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C(=O)O)C(C)(C)C)cc(Cl)nn23)c(F)c1F
InChIInChI=1S/C23H25ClF2N6O7/c1-11(9-39-10-12-6-13(32(36)37)19(38-5)18(26)17(12)25)28-21(33)15-8-27-20-14(7-16(24)29-31(15)20)30(22(34)35)23(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,28,33)(H,34,35)/t11-/m1/s1
InChIKeyAMBRIVLVZKFDRZ-LLVKDONJSA-N
XLogP4.20
TPSA161.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?
The IUPAC name of tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid (CID 155103149) is tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?
The canonical SMILES for tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid is COc1c([N+](=O)[O-])cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C(=O)O)C(C)(C)C)cc(Cl)nn23)c(F)c1F.
What is the InChIKey of tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?
The InChIKey is AMBRIVLVZKFDRZ-LLVKDONJSA-N. The full InChI is InChI=1S/C23H25ClF2N6O7/c1-11(9-39-10-12-6-13(32(36)37)19(38-5)18(26)17(12)25)28-21(33)15-8-27-20-14(7-16(24)29-31(15)20)30(22(34)35)23(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,28,33)(H,34,35)/t11-/m1/s1.
What are the key properties of tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?
tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid has a molecular weight of 570.94 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid is sourced from PubChem (CID 155103149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).