3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide

C24H21F5N6O4S — CID 167518505

About 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide

3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide (PubChem CID 167518505) has the molecular formula C24H21F5N6O4S and a molecular weight of 584.53 g/mol. Its IUPAC name is 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide
• PubChem CID: 167518505
• Molecular Formula: C24H21F5N6O4S
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.13
• IUPAC Name: 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide
• SMILES: Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCO[C@@H](Cc4cccc(S(N)(=O)=O)c4)C3)nc21
• InChI: InChI=1S/C24H21F5N6O4S/c1-34-22-16(20(33-34)15-9-17(24(27,28)29)19(26)21(36)18(15)25)10-31-23(32-22)35-5-6-39-13(11-35)7-12-3-2-4-14(8-12)40(30,37)38/h2-4,8-10,13,36H,5-7,11H2,1H3,(H2,30,37,38)/t13-/m0/s1
• InChIKey: RUJBZCONWPBMDK-ZDUSSCGKSA-N
• XLogP: 3.13
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide (CID 167518505) is 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCO[C@@H](Cc4cccc(S(N)(=O)=O)c4)C3)nc21.

What is the InChIKey of 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide?

The InChIKey is RUJBZCONWPBMDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21F5N6O4S/c1-34-22-16(20(33-34)15-9-17(24(27,28)29)19(26)21(36)18(15)25)10-31-23(32-22)35-5-6-39-13(11-35)7-12-3-2-4-14(8-12)40(30,37)38/h2-4,8-10,13,36H,5-7,11H2,1H3,(H2,30,37,38)/t13-/m0/s1.

What are the key properties of 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide?

3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide has a molecular weight of 584.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]morpholin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 167518505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).