3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C20H19F5N4O2 — CID 163233867

IUPAC3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCN(c1ccc2c(c1)c(N)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1
InChIInChI=1S/C20H19F5N4O2/c1-28(10-4-6-31-7-5-10)11-2-3-14-12(8-11)19(26)27-29(14)15-9-13(20(23,24)25)16(21)18(30)17(15)22/h2-3,8-10,30H,4-7H2,1H3,(H2,26,27)
InChIKeyUGPSDJBMPFAFLD-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.23
Rot. Bonds3

About 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163233867) has the molecular formula C20H19F5N4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163233867
Molecular FormulaC20H19F5N4O2
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCN(c1ccc2c(c1)c(N)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1
InChIInChI=1S/C20H19F5N4O2/c1-28(10-4-6-31-7-5-10)11-2-3-14-12(8-11)19(26)27-29(14)15-9-13(20(23,24)25)16(21)18(30)17(15)22/h2-3,8-10,30H,4-7H2,1H3,(H2,26,27)
InChIKeyUGPSDJBMPFAFLD-UHFFFAOYSA-N
XLogP4.23
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163233867) is 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CN(c1ccc2c(c1)c(N)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1.
What is the InChIKey of 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is UGPSDJBMPFAFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O2/c1-28(10-4-6-31-7-5-10)11-2-3-14-12(8-11)19(26)27-29(14)15-9-13(20(23,24)25)16(21)18(30)17(15)22/h2-3,8-10,30H,4-7H2,1H3,(H2,26,27).
What are the key properties of 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 442.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).