5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol

C18H17F2N3O2 — CID 163233664

IUPAC5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol
SMILESCC1(CO)CN(c2ccc(-n3ncc4cc(F)c(O)c(F)c43)cc2)C1
InChIInChI=1S/C18H17F2N3O2/c1-18(10-24)8-22(9-18)12-2-4-13(5-3-12)23-16-11(7-21-23)6-14(19)17(25)15(16)20/h2-7,24-25H,8-10H2,1H3
InChIKeyATIWLICOCDDWFE-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.83
Rot. Bonds3

About 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol

5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol (PubChem CID 163233664) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol.

Molecular Properties

Compound Name5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol
PubChem CID163233664
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol
SMILESCC1(CO)CN(c2ccc(-n3ncc4cc(F)c(O)c(F)c43)cc2)C1
InChIInChI=1S/C18H17F2N3O2/c1-18(10-24)8-22(9-18)12-2-4-13(5-3-12)23-16-11(7-21-23)6-14(19)17(25)15(16)20/h2-7,24-25H,8-10H2,1H3
InChIKeyATIWLICOCDDWFE-UHFFFAOYSA-N
XLogP2.83
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol?
The IUPAC name of 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol (CID 163233664) is 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol.
What is the SMILES notation for 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol?
The canonical SMILES for 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol is CC1(CO)CN(c2ccc(-n3ncc4cc(F)c(O)c(F)c43)cc2)C1.
What is the InChIKey of 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol?
The InChIKey is ATIWLICOCDDWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-18(10-24)8-22(9-18)12-2-4-13(5-3-12)23-16-11(7-21-23)6-14(19)17(25)15(16)20/h2-7,24-25H,8-10H2,1H3.
What are the key properties of 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol?
5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol has a molecular weight of 345.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-[4-[3-(hydroxymethyl)-3-methylazetidin-1-yl]phenyl]indazol-6-ol is sourced from PubChem (CID 163233664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).