3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine

C22H21F5N6 — CID 163234964

IUPAC3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine
SMILESC=C1CC2(CCN(c3ncc4c(-c5cc(C(F)(F)F)c(F)c(C)c5F)nn(C)c4n3)CC2)N1
InChIInChI=1S/C22H21F5N6/c1-11-9-21(30-11)4-6-33(7-5-21)20-28-10-14-18(31-32(3)19(14)29-20)13-8-15(22(25,26)27)17(24)12(2)16(13)23/h8,10,30H,1,4-7,9H2,2-3H3
InChIKeyXBIYLYIGYSLLOR-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.48
Rot. Bonds2

About 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine

3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 163234964) has the molecular formula C22H21F5N6 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine
PubChem CID163234964
Molecular FormulaC22H21F5N6
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine
SMILESC=C1CC2(CCN(c3ncc4c(-c5cc(C(F)(F)F)c(F)c(C)c5F)nn(C)c4n3)CC2)N1
InChIInChI=1S/C22H21F5N6/c1-11-9-21(30-11)4-6-33(7-5-21)20-28-10-14-18(31-32(3)19(14)29-20)13-8-15(22(25,26)27)17(24)12(2)16(13)23/h8,10,30H,1,4-7,9H2,2-3H3
InChIKeyXBIYLYIGYSLLOR-UHFFFAOYSA-N
XLogP4.48
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine (CID 163234964) is 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine is C=C1CC2(CCN(c3ncc4c(-c5cc(C(F)(F)F)c(F)c(C)c5F)nn(C)c4n3)CC2)N1.
What is the InChIKey of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is XBIYLYIGYSLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6/c1-11-9-21(30-11)4-6-33(7-5-21)20-28-10-14-18(31-32(3)19(14)29-20)13-8-15(22(25,26)27)17(24)12(2)16(13)23/h8,10,30H,1,4-7,9H2,2-3H3.
What are the key properties of 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine?
3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 464.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-difluoro-3-methyl-5-(trifluoromethyl)phenyl]-1-methyl-6-(2-methylidene-1,7-diazaspiro[3.5]nonan-7-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 163234964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).