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

C21H17F8N3O2 — CID 163233848

IUPAC2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCN(c1ccc2c(c1)c(C(F)(F)F)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1
InChIInChI=1S/C21H17F8N3O2/c1-31(10-4-6-34-7-5-10)11-2-3-14-12(8-11)19(21(27,28)29)30-32(14)15-9-13(20(24,25)26)16(22)18(33)17(15)23/h2-3,8-10,33H,4-7H2,1H3
InChIKeyUQFQGDZIJJAEIY-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.66
Rot. Bonds3

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

2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163233848) has the molecular formula C21H17F8N3O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163233848
Molecular FormulaC21H17F8N3O2
Molecular Weight495.37 g/mol
Exact Mass495.12
IUPAC Name2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCN(c1ccc2c(c1)c(C(F)(F)F)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1
InChIInChI=1S/C21H17F8N3O2/c1-31(10-4-6-34-7-5-10)11-2-3-14-12(8-11)19(21(27,28)29)30-32(14)15-9-13(20(24,25)26)16(22)18(33)17(15)23/h2-3,8-10,33H,4-7H2,1H3
InChIKeyUQFQGDZIJJAEIY-UHFFFAOYSA-N
XLogP5.66
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.66
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-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol (CID 163233848) is 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol is CN(c1ccc2c(c1)c(C(F)(F)F)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1.
What is the InChIKey of 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UQFQGDZIJJAEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F8N3O2/c1-31(10-4-6-34-7-5-10)11-2-3-14-12(8-11)19(21(27,28)29)30-32(14)15-9-13(20(24,25)26)16(22)18(33)17(15)23/h2-3,8-10,33H,4-7H2,1H3.
What are the key properties of 2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 495.37 g/mol, XLogP of 5.66, 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-[5-[methyl(oxan-4-yl)amino]-3-(trifluoromethyl)indazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).