[2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate

C22H23BrF2N3O7P — CID 58793789

IUPAC[2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)COP(=O)(O)O)nc3)nn(CC(=O)C(C)(C)C)c2c1Br
InChIInChI=1S/C22H23BrF2N3O7P/c1-21(2,3)16(29)10-28-19-13(6-7-14(34-4)17(19)23)18(27-28)20(30)12-5-8-15(26-9-12)22(24,25)11-35-36(31,32)33/h5-9H,10-11H2,1-4H3,(H2,31,32,33)
InChIKeyIRUOJUIXUGFEMU-UHFFFAOYSA-N
MW590.31 g/mol
LogP4.25
Rot. Bonds9

About [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate

[2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate (PubChem CID 58793789) has the molecular formula C22H23BrF2N3O7P and a molecular weight of 590.31 g/mol. Its IUPAC name is [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate
PubChem CID58793789
Molecular FormulaC22H23BrF2N3O7P
Molecular Weight590.31 g/mol
Exact Mass589.04
IUPAC Name[2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)COP(=O)(O)O)nc3)nn(CC(=O)C(C)(C)C)c2c1Br
InChIInChI=1S/C22H23BrF2N3O7P/c1-21(2,3)16(29)10-28-19-13(6-7-14(34-4)17(19)23)18(27-28)20(30)12-5-8-15(26-9-12)22(24,25)11-35-36(31,32)33/h5-9H,10-11H2,1-4H3,(H2,31,32,33)
InChIKeyIRUOJUIXUGFEMU-UHFFFAOYSA-N
XLogP4.25
TPSA140.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
The IUPAC name of [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate (CID 58793789) is [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
The canonical SMILES for [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate is COc1ccc2c(C(=O)c3ccc(C(F)(F)COP(=O)(O)O)nc3)nn(CC(=O)C(C)(C)C)c2c1Br.
What is the InChIKey of [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
The InChIKey is IRUOJUIXUGFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N3O7P/c1-21(2,3)16(29)10-28-19-13(6-7-14(34-4)17(19)23)18(27-28)20(30)12-5-8-15(26-9-12)22(24,25)11-35-36(31,32)33/h5-9H,10-11H2,1-4H3,(H2,31,32,33).
What are the key properties of [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
[2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate has a molecular weight of 590.31 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[7-bromo-1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate is sourced from PubChem (CID 58793789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).