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

C22H24F2N3O7P — CID 58793790

IUPAC[2-[5-[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)c2c1
InChIInChI=1S/C22H24F2N3O7P/c1-21(2,3)18(28)11-27-16-9-14(33-4)6-7-15(16)19(26-27)20(29)13-5-8-17(25-10-13)22(23,24)12-34-35(30,31)32/h5-10H,11-12H2,1-4H3,(H2,30,31,32)
InChIKeyRUGFEHPMIMJIEL-UHFFFAOYSA-N
MW511.42 g/mol
LogP3.49
Rot. Bonds9

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

[2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate (PubChem CID 58793790) has the molecular formula C22H24F2N3O7P and a molecular weight of 511.42 g/mol. Its IUPAC name is [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate
PubChem CID58793790
Molecular FormulaC22H24F2N3O7P
Molecular Weight511.42 g/mol
Exact Mass511.13
IUPAC Name[2-[5-[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)c2c1
InChIInChI=1S/C22H24F2N3O7P/c1-21(2,3)18(28)11-27-16-9-14(33-4)6-7-15(16)19(26-27)20(29)13-5-8-17(25-10-13)22(23,24)12-34-35(30,31)32/h5-10H,11-12H2,1-4H3,(H2,30,31,32)
InChIKeyRUGFEHPMIMJIEL-UHFFFAOYSA-N
XLogP3.49
TPSA140.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate 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 [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
The IUPAC name of [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate (CID 58793790) is [2-[5-[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-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
The canonical SMILES for [2-[5-[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)c2c1.
What is the InChIKey of [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
The InChIKey is RUGFEHPMIMJIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N3O7P/c1-21(2,3)18(28)11-27-16-9-14(33-4)6-7-15(16)19(26-27)20(29)13-5-8-17(25-10-13)22(23,24)12-34-35(30,31)32/h5-10H,11-12H2,1-4H3,(H2,30,31,32).
What are the key properties of [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate?
[2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate has a molecular weight of 511.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carbonyl]-2-pyridinyl]-2,2-difluoroethyl] dihydrogen phosphate is sourced from PubChem (CID 58793790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).