methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone

C18H23F3N8O — CID 159521225

IUPACmethane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESC.Cn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(F)(F)F)C4)c3n2)cn1
InChIInChI=1S/C17H19F3N8O.CH4/c1-26-10-13(7-22-26)24-16-21-5-12-6-23-28(14(12)25-16)9-11-3-2-4-27(8-11)15(29)17(18,19)20;/h5-7,10-11H,2-4,8-9H2,1H3,(H,21,24,25);1H4
InChIKeyMBVAOPOPHJNFFN-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.74
Rot. Bonds4

About methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone

methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 159521225) has the molecular formula C18H23F3N8O and a molecular weight of 424.43 g/mol. Its IUPAC name is methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Namemethane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID159521225
Molecular FormulaC18H23F3N8O
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC Namemethane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESC.Cn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(F)(F)F)C4)c3n2)cn1
InChIInChI=1S/C17H19F3N8O.CH4/c1-26-10-13(7-22-26)24-16-21-5-12-6-23-28(14(12)25-16)9-11-3-2-4-27(8-11)15(29)17(18,19)20;/h5-7,10-11H,2-4,8-9H2,1H3,(H,21,24,25);1H4
InChIKeyMBVAOPOPHJNFFN-UHFFFAOYSA-N
XLogP2.74
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone (CID 159521225) is methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone is C.Cn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(F)(F)F)C4)c3n2)cn1.
What is the InChIKey of methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is MBVAOPOPHJNFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8O.CH4/c1-26-10-13(7-22-26)24-16-21-5-12-6-23-28(14(12)25-16)9-11-3-2-4-27(8-11)15(29)17(18,19)20;/h5-7,10-11H,2-4,8-9H2,1H3,(H,21,24,25);1H4.
What are the key properties of methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 424.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159521225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).