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

C32H28F5N7O2 — CID 20817313

About N-[4-[4-amino-1-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817313) has the molecular formula C32H28F5N7O2 and a molecular weight of 637.61 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817313
• Molecular Formula: C32H28F5N7O2
• Molecular Weight: 637.61 g/mol
• Exact Mass: 637.22
• IUPAC Name: N-[4-[4-amino-1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(Cc4ccccc4F)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C32H28F5N7O2/c1-46-26-14-18(6-9-25(26)41-31(45)22-8-7-20(15-24(22)34)32(35,36)37)28-27-29(38)39-17-40-30(27)44(42-28)21-10-12-43(13-11-21)16-19-4-2-3-5-23(19)33/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,41,45)(H2,38,39,40)
• InChIKey: UXAKWKMBSMVJHS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817313) is N-[4-[4-amino-1-[1-[(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4ccccc4F)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is UXAKWKMBSMVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N7O2/c1-46-26-14-18(6-9-25(26)41-31(45)22-8-7-20(15-24(22)34)32(35,36)37)28-27-29(38)39-17-40-30(27)44(42-28)21-10-12-43(13-11-21)16-19-4-2-3-5-23(19)33/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,41,45)(H2,38,39,40).

What are the key properties of N-[4-[4-amino-1-[1-[(2-fluorophenyl)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-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 637.61 g/mol, XLogP of 6.47, 7 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-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).