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

C22H21F6N5O3S — CID 118709617

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

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118709617) has the molecular formula C22H21F6N5O3S and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 118709617
• Molecular Formula: C22H21F6N5O3S
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-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#CC3CC3)CC2)cn1
• InChI: InChI=1S/C22H21F6N5O3S/c23-21(24,25)20(34,22(26,27)28)16-11-15(4-3-14-1-2-14)19(31-12-16)32-7-9-33(10-8-32)37(35,36)17-5-6-18(29)30-13-17/h5-6,11-14,34H,1-2,7-10H2,(H2,29,30)
• InChIKey: BYEMBCMKWLSJMV-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
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 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118709617) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-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#CC3CC3)CC2)cn1.

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

The InChIKey is BYEMBCMKWLSJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5O3S/c23-21(24,25)20(34,22(26,27)28)16-11-15(4-3-14-1-2-14)19(31-12-16)32-7-9-33(10-8-32)37(35,36)17-5-6-18(29)30-13-17/h5-6,11-14,34H,1-2,7-10H2,(H2,29,30).

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

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 549.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(2-cyclopropylethynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118709617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).