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

C17H19F3N8O — CID 54578887

IUPAC2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(F)(F)F)C4)c3n2)cn1
InChIInChI=1S/C17H19F3N8O/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)
InChIKeyLUBSYTLNWXSZMM-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.10
Rot. Bonds4

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

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 54578887) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is 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 Name2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID54578887
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(F)(F)F)C4)c3n2)cn1
InChIInChI=1S/C17H19F3N8O/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)
InChIKeyLUBSYTLNWXSZMM-UHFFFAOYSA-N
XLogP2.10
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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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Related Compounds

methane;N-(1-methylpyrazol-4-yl)-1-[(1-propan-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 160622694
1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 54578663
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
1-(cyclohexylmethyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599856
1-(cyclohexylmethyl)-N-[4-ethenylsulfonyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599910
1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 155455293
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913622
1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213574
2-[(1-methylpyrazol-4-yl)amino]-6-phenyl-8-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 174250203
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765269

Frequently Asked Questions

What is the IUPAC name of 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 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 54578887) is 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 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 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 Cn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(F)(F)F)C4)c3n2)cn1.
What is the InChIKey of 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 LUBSYTLNWXSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8O/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).
What are the key properties of 2,2,2-trifluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]ethanone?
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 408.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 54578887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).