[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

C19H17ClF2N6O7 — CID 175745497

IUPAC[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(NC(=O)O)cc(Cl)nn23)c(F)c1F
InChIInChI=1S/C19H17ClF2N6O7/c1-8(6-35-7-9-3-11(28(32)33)16(34-2)15(22)14(9)21)24-18(29)12-5-23-17-10(25-19(30)31)4-13(20)26-27(12)17/h3-5,8,25H,6-7H2,1-2H3,(H,24,29)(H,30,31)/t8-/m1/s1
InChIKeyUELWYYPAPXDSLA-MRVPVSSYSA-N
MW514.83 g/mol
LogP3.00
Rot. Bonds9

About [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

[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 175745497) has the molecular formula C19H17ClF2N6O7 and a molecular weight of 514.83 g/mol. Its IUPAC name is [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 Name[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 CID175745497
Molecular FormulaC19H17ClF2N6O7
Molecular Weight514.83 g/mol
Exact Mass514.08
IUPAC Name[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(NC(=O)O)cc(Cl)nn23)c(F)c1F
InChIInChI=1S/C19H17ClF2N6O7/c1-8(6-35-7-9-3-11(28(32)33)16(34-2)15(22)14(9)21)24-18(29)12-5-23-17-10(25-19(30)31)4-13(20)26-27(12)17/h3-5,8,25H,6-7H2,1-2H3,(H,24,29)(H,30,31)/t8-/m1/s1
InChIKeyUELWYYPAPXDSLA-MRVPVSSYSA-N
XLogP3.00
TPSA170.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.83
LogP ≤ 53.00
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of [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 [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 175745497) is [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 [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 [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(NC(=O)O)cc(Cl)nn23)c(F)c1F.
What is the InChIKey of [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 UELWYYPAPXDSLA-MRVPVSSYSA-N. The full InChI is InChI=1S/C19H17ClF2N6O7/c1-8(6-35-7-9-3-11(28(32)33)16(34-2)15(22)14(9)21)24-18(29)12-5-23-17-10(25-19(30)31)4-13(20)26-27(12)17/h3-5,8,25H,6-7H2,1-2H3,(H,24,29)(H,30,31)/t8-/m1/s1.
What are the key properties of [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?
[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 514.83 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 175745497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).