3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C31H28F4N6O4S — CID 155578548

About 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155578548) has the molecular formula C31H28F4N6O4S and a molecular weight of 656.66 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 155578548
• Molecular Formula: C31H28F4N6O4S
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.18
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C31H28F4N6O4S/c1-17(2)44-28-25(34)23(32)24(33)26(35)29(28)46(42,43)40-14-6-7-19(15-40)41-31-22(30(36)37-16-38-31)27(39-41)18-10-12-21(13-11-18)45-20-8-4-3-5-9-20/h3-5,8-13,16-17,19H,6-7,14-15H2,1-2H3,(H2,36,37,38)/t19-/m1/s1
• InChIKey: YYOSYEBYCJQKGT-LJQANCHMSA-N
• XLogP: 6.24
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 155578548) is 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is YYOSYEBYCJQKGT-LJQANCHMSA-N. The full InChI is InChI=1S/C31H28F4N6O4S/c1-17(2)44-28-25(34)23(32)24(33)26(35)29(28)46(42,43)40-14-6-7-19(15-40)41-31-22(30(36)37-16-38-31)27(39-41)18-10-12-21(13-11-18)45-20-8-4-3-5-9-20/h3-5,8-13,16-17,19H,6-7,14-15H2,1-2H3,(H2,36,37,38)/t19-/m1/s1.

What are the key properties of 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 656.66 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenoxyphenyl)-1-[(3R)-1-(2,3,4,5-tetrafluoro-6-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155578548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).