2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide

C₂₈H₃₂F₃N₅O₅S — CID 176878823

About 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide

2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (PubChem CID 176878823) has the molecular formula C₂₈H₃₂F₃N₅O₅S and a molecular weight of 607.66 g/mol. Its IUPAC name is 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.

Molecular Properties

• Compound Name: 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
• PubChem CID: 176878823
• Molecular Formula: C₂₈H₃₂F₃N₅O₅S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.21
• IUPAC Name: 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC(C)(C)F)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
• InChI: InChI=1S/C28H32F3N5O5S/c1-4-22(21-10-8-19(17-33-21)40-24-7-5-6-12-32-24)41-23-11-9-20(25(29)26(23)30)27(37)34-42(38,39)36-15-13-35(14-16-36)18-28(2,3)31/h5-12,17,22H,4,13-16,18H2,1-3H3,(H,34,37)/t22-/m1/s1
• InChIKey: HZOZSLTXCBSPSS-JOCHJYFZSA-N
• XLogP: 4.42
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

The IUPAC name of 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (CID 176878823) is 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.

What is the SMILES notation for 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

The canonical SMILES for 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC(C)(C)F)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1.

What is the InChIKey of 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

The InChIKey is HZOZSLTXCBSPSS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c1-4-22(21-10-8-19(17-33-21)40-24-7-5-6-12-32-24)41-23-11-9-20(25(29)26(23)30)27(37)34-42(38,39)36-15-13-35(14-16-36)18-28(2,3)31/h5-12,17,22H,4,13-16,18H2,1-3H3,(H,34,37)/t22-/m1/s1.

What are the key properties of 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?

2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide has a molecular weight of 607.66 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is sourced from PubChem (CID 176878823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176878823 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.