N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C32H34F4N8O3 — CID 20817425

About N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817425) has the molecular formula C32H34F4N8O3 and a molecular weight of 654.67 g/mol. Its IUPAC name is N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817425
• Molecular Formula: C32H34F4N8O3
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.27
• IUPAC Name: N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C32H34F4N8O3/c1-18(45)42-11-7-21(8-12-42)43-13-9-22(10-14-43)44-30-27(29(37)38-17-39-30)28(41-44)19-3-6-25(26(15-19)47-2)40-31(46)23-5-4-20(16-24(23)33)32(34,35)36/h3-6,15-17,21-22H,7-14H2,1-2H3,(H,40,46)(H2,37,38,39)
• InChIKey: AGIZACGBAVDGOW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817425) is N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is AGIZACGBAVDGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N8O3/c1-18(45)42-11-7-21(8-12-42)43-13-9-22(10-14-43)44-30-27(29(37)38-17-39-30)28(41-44)19-3-6-25(26(15-19)47-2)40-31(46)23-5-4-20(16-24(23)33)32(34,35)36/h3-6,15-17,21-22H,7-14H2,1-2H3,(H,40,46)(H2,37,38,39).

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

N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 654.67 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).