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

IUPAC2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC(C)(C)F)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
InChIInChI=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
InChIKeyHZOZSLTXCBSPSS-JOCHJYFZSA-N
MW607.66 g/mol
LogP4.42
Rot. Bonds11

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 Name2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
PubChem CID176878823
Molecular FormulaC28H32F3N5O5S
Molecular Weight607.66 g/mol
Exact Mass607.21
IUPAC Name2,3-difluoro-N-[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC(C)(C)F)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
InChIInChI=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
InChIKeyHZOZSLTXCBSPSS-JOCHJYFZSA-N
XLogP4.42
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).