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

C33H28F4N8O2 — CID 20817312

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

N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817312) has the molecular formula C33H28F4N8O2 and a molecular weight of 644.63 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817312
• Molecular Formula: C33H28F4N8O2
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.23
• IUPAC Name: N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(Cc4ccccc4C#N)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C33H28F4N8O2/c1-47-27-14-19(6-9-26(27)42-32(46)24-8-7-22(15-25(24)34)33(35,36)37)29-28-30(39)40-18-41-31(28)45(43-29)23-10-12-44(13-11-23)17-21-5-3-2-4-20(21)16-38/h2-9,14-15,18,23H,10-13,17H2,1H3,(H,42,46)(H2,39,40,41)
• InChIKey: GLIPGQCSZIULLH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817312) is N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]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-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4ccccc4C#N)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is GLIPGQCSZIULLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N8O2/c1-47-27-14-19(6-9-26(27)42-32(46)24-8-7-22(15-25(24)34)33(35,36)37)29-28-30(39)40-18-41-31(28)45(43-29)23-10-12-44(13-11-23)17-21-5-3-2-4-20(21)16-38/h2-9,14-15,18,23H,10-13,17H2,1H3,(H,42,46)(H2,39,40,41).

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

N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 644.63 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).