1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile

C21H17F5N4O2 — CID 163233996

IUPAC1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile
SMILESCN(c1ccc2c(c1)c(C#N)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1
InChIInChI=1S/C21H17F5N4O2/c1-29(11-4-6-32-7-5-11)12-2-3-16-13(8-12)15(10-27)28-30(16)17-9-14(21(24,25)26)18(22)20(31)19(17)23/h2-3,8-9,11,31H,4-7H2,1H3
InChIKeyLFNAHLVECKCVRW-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.51
Rot. Bonds3

About 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile

1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile (PubChem CID 163233996) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile
PubChem CID163233996
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC Name1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile
SMILESCN(c1ccc2c(c1)c(C#N)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1
InChIInChI=1S/C21H17F5N4O2/c1-29(11-4-6-32-7-5-11)12-2-3-16-13(8-12)15(10-27)28-30(16)17-9-14(21(24,25)26)18(22)20(31)19(17)23/h2-3,8-9,11,31H,4-7H2,1H3
InChIKeyLFNAHLVECKCVRW-UHFFFAOYSA-N
XLogP4.51
TPSA74.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile?
The IUPAC name of 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile (CID 163233996) is 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile.
What is the SMILES notation for 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile?
The canonical SMILES for 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile is CN(c1ccc2c(c1)c(C#N)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F)C1CCOCC1.
What is the InChIKey of 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile?
The InChIKey is LFNAHLVECKCVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-29(11-4-6-32-7-5-11)12-2-3-16-13(8-12)15(10-27)28-30(16)17-9-14(21(24,25)26)18(22)20(31)19(17)23/h2-3,8-9,11,31H,4-7H2,1H3.
What are the key properties of 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile?
1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile has a molecular weight of 452.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-5-[methyl(oxan-4-yl)amino]indazole-3-carbonitrile is sourced from PubChem (CID 163233996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).