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

C29H21F7N6O3S — CID 155578563

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

3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155578563) has the molecular formula C29H21F7N6O3S and a molecular weight of 666.58 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 155578563
• Molecular Formula: C29H21F7N6O3S
• Molecular Weight: 666.58 g/mol
• Exact Mass: 666.13
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)C1
• InChI: InChI=1S/C29H21F7N6O3S/c30-21-20(29(34,35)36)26(24(33)23(32)22(21)31)46(43,44)41-12-4-5-16(13-41)42-28-19(27(37)38-14-39-28)25(40-42)15-8-10-18(11-9-15)45-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13H2,(H2,37,38,39)/t16-/m1/s1
• InChIKey: MNCYOOXSIAVVPU-MRXNPFEDSA-N
• XLogP: 6.47
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 155578563) is 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)C1.

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

The InChIKey is MNCYOOXSIAVVPU-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H21F7N6O3S/c30-21-20(29(34,35)36)26(24(33)23(32)22(21)31)46(43,44)41-12-4-5-16(13-41)42-28-19(27(37)38-14-39-28)25(40-42)15-8-10-18(11-9-15)45-17-6-2-1-3-7-17/h1-3,6-11,14,16H,4-5,12-13H2,(H2,37,38,39)/t16-/m1/s1.

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

3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 666.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenoxyphenyl)-1-[(3R)-1-[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155578563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).