2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H19F6N5O4S — CID 118709618

About 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118709618) has the molecular formula C20H19F6N5O4S and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 118709618
• Molecular Formula: C20H19F6N5O4S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.11
• IUPAC Name: 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)CC2)cn1
• InChI: InChI=1S/C20H19F6N5O4S/c21-19(22,23)18(33,20(24,25)26)14-10-13(2-1-9-32)17(29-11-14)30-5-7-31(8-6-30)36(34,35)15-3-4-16(27)28-12-15/h3-4,10-12,32-33H,5-9H2,(H2,27,28)
• InChIKey: GFIZSHIZDGXOOZ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118709618) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)CC2)cn1.

What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is GFIZSHIZDGXOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O4S/c21-19(22,23)18(33,20(24,25)26)14-10-13(2-1-9-32)17(29-11-14)30-5-7-31(8-6-30)36(34,35)15-3-4-16(27)28-12-15/h3-4,10-12,32-33H,5-9H2,(H2,27,28).

What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 539.46 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118709618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).