(2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide

C25H23BrF3N7O — CID 165406887

About (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide

(2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 165406887) has the molecular formula C25H23BrF3N7O and a molecular weight of 574.41 g/mol. Its IUPAC name is (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
• PubChem CID: 165406887
• Molecular Formula: C25H23BrF3N7O
• Molecular Weight: 574.41 g/mol
• Exact Mass: 573.11
• IUPAC Name: (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
• SMILES: CN1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C[C@@H]1C(=O)NCc1ccc(Br)cc1
• InChI: InChI=1S/C25H23BrF3N7O/c1-34-10-11-35(14-21(34)24(37)30-12-16-2-6-18(26)7-3-16)23-20-13-36(33-22(20)31-15-32-23)19-8-4-17(5-9-19)25(27,28)29/h2-9,13,15,21H,10-12,14H2,1H3,(H,30,37)/t21-/m1/s1
• InChIKey: CZAALJSPRQNVAH-OAQYLSRUSA-N
• XLogP: 4.03
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.41
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The IUPAC name of (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 165406887) is (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is CN1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C[C@@H]1C(=O)NCc1ccc(Br)cc1.

What is the InChIKey of (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The InChIKey is CZAALJSPRQNVAH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23BrF3N7O/c1-34-10-11-35(14-21(34)24(37)30-12-16-2-6-18(26)7-3-16)23-20-13-36(33-22(20)31-15-32-23)19-8-4-17(5-9-19)25(27,28)29/h2-9,13,15,21H,10-12,14H2,1H3,(H,30,37)/t21-/m1/s1.

What are the key properties of (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

(2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 574.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4-bromophenyl)methyl]-1-methyl-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 165406887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).