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

C24H28ClFN6O7 — CID 155692072

IUPACtert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESCOc1c(F)cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28ClFN6O7/c1-13(11-38-12-14-7-15(26)20(37-6)16(8-14)32(35)36)28-22(33)18-10-27-21-17(9-19(25)29-31(18)21)30(5)23(34)39-24(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,28,33)/t13-/m1/s1
InChIKeyKGNCMYSVPUYPOL-CYBMUJFWSA-N
MW566.97 g/mol
LogP4.14
Rot. Bonds9

About tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-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-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (PubChem CID 155692072) has the molecular formula C24H28ClFN6O7 and a molecular weight of 566.97 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
PubChem CID155692072
Molecular FormulaC24H28ClFN6O7
Molecular Weight566.97 g/mol
Exact Mass566.17
IUPAC Nametert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
SMILESCOc1c(F)cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28ClFN6O7/c1-13(11-38-12-14-7-15(26)20(37-6)16(8-14)32(35)36)28-22(33)18-10-27-21-17(9-19(25)29-31(18)21)30(5)23(34)39-24(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,28,33)/t13-/m1/s1
InChIKeyKGNCMYSVPUYPOL-CYBMUJFWSA-N
XLogP4.14
TPSA150.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-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-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate (CID 155692072) is tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-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-[(3-fluoro-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-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is COc1c(F)cc(COC[C@@H](C)NC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate?
The InChIKey is KGNCMYSVPUYPOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H28ClFN6O7/c1-13(11-38-12-14-7-15(26)20(37-6)16(8-14)32(35)36)28-22(33)18-10-27-21-17(9-19(25)29-31(18)21)30(5)23(34)39-24(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,28,33)/t13-/m1/s1.
What are the key properties of tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-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-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate has a molecular weight of 566.97 g/mol, XLogP of 4.14, 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-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 155692072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).