N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide

C25H23F4N7O — CID 118579148

About N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 118579148) has the molecular formula C25H23F4N7O and a molecular weight of 513.50 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
• PubChem CID: 118579148
• Molecular Formula: C25H23F4N7O
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
• SMILES: Nc1ncnc2c1c(-c1ccc(CNC(=O)c3c(F)cccc3C(F)(F)F)cc1)nn2[C@@H]1CCCNC1
• InChI: InChI=1S/C25H23F4N7O/c26-18-5-1-4-17(25(27,28)29)19(18)24(37)32-11-14-6-8-15(9-7-14)21-20-22(30)33-13-34-23(20)36(35-21)16-3-2-10-31-12-16/h1,4-9,13,16,31H,2-3,10-12H2,(H,32,37)(H2,30,33,34)/t16-/m1/s1
• InChIKey: SKIDBGKKINVVOI-MRXNPFEDSA-N
• XLogP: 4.09
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 118579148) is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3c(F)cccc3C(F)(F)F)cc1)nn2[C@@H]1CCCNC1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide?

The InChIKey is SKIDBGKKINVVOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F4N7O/c26-18-5-1-4-17(25(27,28)29)19(18)24(37)32-11-14-6-8-15(9-7-14)21-20-22(30)33-13-34-23(20)36(35-21)16-3-2-10-31-12-16/h1,4-9,13,16,31H,2-3,10-12H2,(H,32,37)(H2,30,33,34)/t16-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide?

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 513.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 118579148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).