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

C21H19F6N3O2 — CID 163233816

IUPAC2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)c(F)c12
InChIInChI=1S/C21H19F6N3O2/c1-10-16-13(3-4-14(18(16)23)29(2)11-5-7-32-8-6-11)30(28-10)15-9-12(21(25,26)27)17(22)20(31)19(15)24/h3-4,9,11,31H,5-8H2,1-2H3
InChIKeyPKFAAUMKQXKBLU-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.09
Rot. Bonds3

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

2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163233816) has the molecular formula C21H19F6N3O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163233816
Molecular FormulaC21H19F6N3O2
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC Name2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)c(F)c12
InChIInChI=1S/C21H19F6N3O2/c1-10-16-13(3-4-14(18(16)23)29(2)11-5-7-32-8-6-11)30(28-10)15-9-12(21(25,26)27)17(22)20(31)19(15)24/h3-4,9,11,31H,5-8H2,1-2H3
InChIKeyPKFAAUMKQXKBLU-UHFFFAOYSA-N
XLogP5.09
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (CID 163233816) is 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)c(F)c12.
What is the InChIKey of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PKFAAUMKQXKBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O2/c1-10-16-13(3-4-14(18(16)23)29(2)11-5-7-32-8-6-11)30(28-10)15-9-12(21(25,26)27)17(22)20(31)19(15)24/h3-4,9,11,31H,5-8H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 459.39 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).