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

C21H20F5N3O3 — CID 163234116

IUPAC2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCOc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C21H20F5N3O3/c1-28(11-5-7-32-8-6-11)12-3-4-15-13(9-12)20(31-2)27-29(15)16-10-14(21(24,25)26)17(22)19(30)18(16)23/h3-4,9-11,30H,5-8H2,1-2H3
InChIKeyRAIRREVACKHDDT-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.65
Rot. Bonds4

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

2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234116) has the molecular formula C21H20F5N3O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163234116
Molecular FormulaC21H20F5N3O3
Molecular Weight457.40 g/mol
Exact Mass457.14
IUPAC Name2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCOc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C21H20F5N3O3/c1-28(11-5-7-32-8-6-11)12-3-4-15-13(9-12)20(31-2)27-29(15)16-10-14(21(24,25)26)17(22)19(30)18(16)23/h3-4,9-11,30H,5-8H2,1-2H3
InChIKeyRAIRREVACKHDDT-UHFFFAOYSA-N
XLogP4.65
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (CID 163234116) is 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is COc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12.
What is the InChIKey of 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is RAIRREVACKHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O3/c1-28(11-5-7-32-8-6-11)12-3-4-15-13(9-12)20(31-2)27-29(15)16-10-14(21(24,25)26)17(22)19(30)18(16)23/h3-4,9-11,30H,5-8H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 457.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-methoxy-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).