(2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol

C23H17F6N3O4S — CID 122178240

About (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol

(2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol (PubChem CID 122178240) has the molecular formula C23H17F6N3O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol
• PubChem CID: 122178240
• Molecular Formula: C23H17F6N3O4S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.08
• IUPAC Name: (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol
• SMILES: C[C@H](O)C#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
• InChI: InChI=1S/C23H17F6N3O4S/c1-13(33)2-3-15-10-16(21(34,22(24,25)26)23(27,28)29)11-32-20(15)14-4-6-17(7-5-14)37(35,36)18-8-9-19(30)31-12-18/h4-13,33-34H,1H3,(H2,30,31)/t13-/m0/s1
• InChIKey: BXXBQXYOMZHUMV-ZDUSSCGKSA-N
• XLogP: 3.60
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol?

The IUPAC name of (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol (CID 122178240) is (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol.

What is the SMILES notation for (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol?

The canonical SMILES for (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol is C[C@H](O)C#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1.

What is the InChIKey of (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol?

The InChIKey is BXXBQXYOMZHUMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17F6N3O4S/c1-13(33)2-3-15-10-16(21(34,22(24,25)26)23(27,28)29)11-32-20(15)14-4-6-17(7-5-14)37(35,36)18-8-9-19(30)31-12-18/h4-13,33-34H,1H3,(H2,30,31)/t13-/m0/s1.

What are the key properties of (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol?

(2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol has a molecular weight of 545.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]but-3-yn-2-ol is sourced from PubChem (CID 122178240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).