4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C23H20F3N5O3 — CID 40908558

IUPAC4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1
InChIInChI=1S/C23H20F3N5O3/c1-34-18-7-5-16(6-8-18)21(32)27-9-10-31-20-19(12-29-31)22(33)30(14-28-20)13-15-3-2-4-17(11-15)23(24,25)26/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,32)
InChIKeyQJGDSXBXQQLQNG-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.10
Rot. Bonds7

About 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 40908558) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID40908558
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1
InChIInChI=1S/C23H20F3N5O3/c1-34-18-7-5-16(6-8-18)21(32)27-9-10-31-20-19(12-29-31)22(33)30(14-28-20)13-15-3-2-4-17(11-15)23(24,25)26/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,32)
InChIKeyQJGDSXBXQQLQNG-UHFFFAOYSA-N
XLogP3.10
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908564
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
CID 42391147
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-methoxybenzamide
CID 42391146
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
3-methoxy-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908414
3,4,5-trimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391975
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 40908543
3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391978
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide
CID 41231760
4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908654

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 40908558) is 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1.
What is the InChIKey of 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is QJGDSXBXQQLQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-34-18-7-5-16(6-8-18)21(32)27-9-10-31-20-19(12-29-31)22(33)30(14-28-20)13-15-3-2-4-17(11-15)23(24,25)26/h2-8,11-12,14H,9-10,13H2,1H3,(H,27,32).
What are the key properties of 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 471.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 40908558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).