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

C24H19F6N3O4S — CID 122178241

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

4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 122178241) has the molecular formula C24H19F6N3O4S and a molecular weight of 559.49 g/mol. Its IUPAC name is 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol
• PubChem CID: 122178241
• Molecular Formula: C24H19F6N3O4S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.10
• IUPAC Name: 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol
• SMILES: CC(C)(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/C24H19F6N3O4S/c1-21(2,34)10-9-15-11-16(22(35,23(25,26)27)24(28,29)30)12-33-20(15)14-3-5-17(6-4-14)38(36,37)18-7-8-19(31)32-13-18/h3-8,11-13,34-35H,1-2H3,(H2,31,32)
• InChIKey: RCCQDYKCTOZGFC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 126.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.99
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 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol (CID 122178241) is 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol.

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

The canonical SMILES for 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol is CC(C)(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 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol?

The InChIKey is RCCQDYKCTOZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O4S/c1-21(2,34)10-9-15-11-16(22(35,23(25,26)27)24(28,29)30)12-33-20(15)14-3-5-17(6-4-14)38(36,37)18-7-8-19(31)32-13-18/h3-8,11-13,34-35H,1-2H3,(H2,31,32).

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

4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 559.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 122178241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).