3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C29H24F5N7O3S — CID 167518598

About 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 167518598) has the molecular formula C29H24F5N7O3S and a molecular weight of 645.61 g/mol. Its IUPAC name is 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
• PubChem CID: 167518598
• Molecular Formula: C29H24F5N7O3S
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.16
• IUPAC Name: 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
• SMILES: Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(=O)(=O)c4cccnc4)C[C@H]3Cc3ccccc3)nc21
• InChI: InChI=1S/C29H24F5N7O3S/c1-39-27-21(25(38-39)20-13-22(29(32,33)34)24(31)26(42)23(20)30)15-36-28(37-27)41-11-10-40(45(43,44)19-8-5-9-35-14-19)16-18(41)12-17-6-3-2-4-7-17/h2-9,13-15,18,42H,10-12,16H2,1H3/t18-/m1/s1
• InChIKey: NJSUSQIXMNLVJE-GOSISDBHSA-N
• XLogP: 4.55
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The IUPAC name of 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 167518598) is 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

What is the SMILES notation for 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The canonical SMILES for 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCN(S(=O)(=O)c4cccnc4)C[C@H]3Cc3ccccc3)nc21.

What is the InChIKey of 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The InChIKey is NJSUSQIXMNLVJE-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24F5N7O3S/c1-39-27-21(25(38-39)20-13-22(29(32,33)34)24(31)26(42)23(20)30)15-36-28(37-27)41-11-10-40(45(43,44)19-8-5-9-35-14-19)16-18(41)12-17-6-3-2-4-7-17/h2-9,13-15,18,42H,10-12,16H2,1H3/t18-/m1/s1.

What are the key properties of 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 645.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2R)-2-benzyl-4-pyridin-3-ylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).