6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid

C13H11BrF2N2O3 — CID 130230231

IUPAC6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC2(O)CC(F)(F)C2)c2cc(Br)ccc12
InChIInChI=1S/C13H11BrF2N2O3/c14-7-1-2-8-9(3-7)18(17-10(8)11(19)20)6-12(21)4-13(15,16)5-12/h1-3,21H,4-6H2,(H,19,20)
InChIKeyBITNJKGPERXRAR-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.66
Rot. Bonds3

About 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid

6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid (PubChem CID 130230231) has the molecular formula C13H11BrF2N2O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid
PubChem CID130230231
Molecular FormulaC13H11BrF2N2O3
Molecular Weight361.14 g/mol
Exact Mass359.99
IUPAC Name6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC2(O)CC(F)(F)C2)c2cc(Br)ccc12
InChIInChI=1S/C13H11BrF2N2O3/c14-7-1-2-8-9(3-7)18(17-10(8)11(19)20)6-12(21)4-13(15,16)5-12/h1-3,21H,4-6H2,(H,19,20)
InChIKeyBITNJKGPERXRAR-UHFFFAOYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid 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 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid?
The IUPAC name of 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid (CID 130230231) is 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid is O=C(O)c1nn(CC2(O)CC(F)(F)C2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid?
The InChIKey is BITNJKGPERXRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O3/c14-7-1-2-8-9(3-7)18(17-10(8)11(19)20)6-12(21)4-13(15,16)5-12/h1-3,21H,4-6H2,(H,19,20).
What are the key properties of 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid?
6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid has a molecular weight of 361.14 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(3,3-difluoro-1-hydroxycyclobutyl)methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 130230231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).