1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

C22H23F2N3O4 — CID 10252172

IUPAC1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C22H23F2N3O4/c1-21(2,3)18(29)11-27-16-9-14(31-4)6-7-15(16)19(26-27)20(30)13-5-8-17(25-10-13)22(23,24)12-28/h5-10,28H,11-12H2,1-4H3
InChIKeyUFXNFJXPKRDGSS-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.37
Rot. Bonds7

About 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one

1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 10252172) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID10252172
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)C(C)(C)C)c2c1
InChIInChI=1S/C22H23F2N3O4/c1-21(2,3)18(29)11-27-16-9-14(31-4)6-7-15(16)19(26-27)20(30)13-5-8-17(25-10-13)22(23,24)12-28/h5-10,28H,11-12H2,1-4H3
InChIKeyUFXNFJXPKRDGSS-UHFFFAOYSA-N
XLogP3.37
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one 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 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one (CID 10252172) is 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is COc1ccc2c(C(=O)c3ccc(C(F)(F)CO)nc3)nn(CC(=O)C(C)(C)C)c2c1.
What is the InChIKey of 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is UFXNFJXPKRDGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-21(2,3)18(29)11-27-16-9-14(31-4)6-7-15(16)19(26-27)20(30)13-5-8-17(25-10-13)22(23,24)12-28/h5-10,28H,11-12H2,1-4H3.
What are the key properties of 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 431.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(1,1-difluoro-2-hydroxyethyl)pyridine-3-carbonyl]-6-methoxyindazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10252172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).