N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C22H18F4N6O2 — CID 126717950

IUPACN-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H18F4N6O2/c1-34-16-7-6-14(23)8-15(16)21(33)28-9-12-2-4-13(5-3-12)18-17-19(27)29-11-30-20(17)32(31-18)10-22(24,25)26/h2-8,11H,9-10H2,1H3,(H,28,33)(H2,27,29,30)
InChIKeyJNAXEPQUOQFSJZ-UHFFFAOYSA-N
MW474.42 g/mol
LogP3.72
Rot. Bonds6

About N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 126717950) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID126717950
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC NameN-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H18F4N6O2/c1-34-16-7-6-14(23)8-15(16)21(33)28-9-12-2-4-13(5-3-12)18-17-19(27)29-11-30-20(17)32(31-18)10-22(24,25)26/h2-8,11H,9-10H2,1H3,(H,28,33)(H2,27,29,30)
InChIKeyJNAXEPQUOQFSJZ-UHFFFAOYSA-N
XLogP3.72
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
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N-(4-(4-amino-1-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
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N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 126717950) is N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is JNAXEPQUOQFSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-34-16-7-6-14(23)8-15(16)21(33)28-9-12-2-4-13(5-3-12)18-17-19(27)29-11-30-20(17)32(31-18)10-22(24,25)26/h2-8,11H,9-10H2,1H3,(H,28,33)(H2,27,29,30).
What are the key properties of N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 474.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 126717950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).