2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

C14H9F6N5O — CID 169211674

IUPAC2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN(F)c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1
InChIInChI=1S/C14H9F6N5O/c1-24(20)13-21-4-6-10(23-25(2)12(6)22-13)5-3-7(14(17,18)19)9(16)11(26)8(5)15/h3-4,26H,1-2H3
InChIKeyPPFVNMGXILUYOQ-UHFFFAOYSA-N
MW377.25 g/mol
LogP3.35
Rot. Bonds2

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

2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 169211674) has the molecular formula C14H9F6N5O and a molecular weight of 377.25 g/mol. Its IUPAC name is 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID169211674
Molecular FormulaC14H9F6N5O
Molecular Weight377.25 g/mol
Exact Mass377.07
IUPAC Name2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN(F)c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1
InChIInChI=1S/C14H9F6N5O/c1-24(20)13-21-4-6-10(23-25(2)12(6)22-13)5-3-7(14(17,18)19)9(16)11(26)8(5)15/h3-4,26H,1-2H3
InChIKeyPPFVNMGXILUYOQ-UHFFFAOYSA-N
XLogP3.35
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (CID 169211674) is 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is CN(F)c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1.
What is the InChIKey of 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PPFVNMGXILUYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N5O/c1-24(20)13-21-4-6-10(23-25(2)12(6)22-13)5-3-7(14(17,18)19)9(16)11(26)8(5)15/h3-4,26H,1-2H3.
What are the key properties of 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 377.25 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169211674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).