N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C27H18F4N6O3 — CID 11444225

About N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 11444225) has the molecular formula C27H18F4N6O3 and a molecular weight of 550.47 g/mol. Its IUPAC name is N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 11444225
• Molecular Formula: C27H18F4N6O3
• Molecular Weight: 550.47 g/mol
• Exact Mass: 550.14
• IUPAC Name: N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(-c3ccc(C=O)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C27H18F4N6O3/c1-40-21-10-15(4-9-20(21)35-26(39)18-8-5-16(11-19(18)28)27(29,30)31)23-22-24(32)33-13-34-25(22)37(36-23)17-6-2-14(12-38)3-7-17/h2-13H,1H3,(H,35,39)(H2,32,33,34)
• InChIKey: KSEUZIBDGNOUHK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 11444225) is N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(C=O)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is KSEUZIBDGNOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N6O3/c1-40-21-10-15(4-9-20(21)35-26(39)18-8-5-16(11-19(18)28)27(29,30)31)23-22-24(32)33-13-34-25(22)37(36-23)17-6-2-14(12-38)3-7-17/h2-13H,1H3,(H,35,39)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 550.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).