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

C26H28F2N4O5S — CID 176878793

IUPAC2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)C2CCN(C)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
InChIInChI=1S/C26H28F2N4O5S/c1-3-21(20-9-7-17(16-30-20)36-23-6-4-5-13-29-23)37-22-10-8-19(24(27)25(22)28)26(33)31-38(34,35)18-11-14-32(2)15-12-18/h4-10,13,16,18,21H,3,11-12,14-15H2,1-2H3,(H,31,33)/t21-/m1/s1
InChIKeyUMSQUYPCCCBCJK-OAQYLSRUSA-N
MW546.60 g/mol
LogP4.23
Rot. Bonds9

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

2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (PubChem CID 176878793) has the molecular formula C26H28F2N4O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
PubChem CID176878793
Molecular FormulaC26H28F2N4O5S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Name2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)C2CCN(C)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
InChIInChI=1S/C26H28F2N4O5S/c1-3-21(20-9-7-17(16-30-20)36-23-6-4-5-13-29-23)37-22-10-8-19(24(27)25(22)28)26(33)31-38(34,35)18-11-14-32(2)15-12-18/h4-10,13,16,18,21H,3,11-12,14-15H2,1-2H3,(H,31,33)/t21-/m1/s1
InChIKeyUMSQUYPCCCBCJK-OAQYLSRUSA-N
XLogP4.23
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.23
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-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
The IUPAC name of 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (CID 176878793) is 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.
What is the SMILES notation for 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
The canonical SMILES for 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)C2CCN(C)CC2)c(F)c1F)c1ccc(Oc2ccccn2)cn1.
What is the InChIKey of 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
The InChIKey is UMSQUYPCCCBCJK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28F2N4O5S/c1-3-21(20-9-7-17(16-30-20)36-23-6-4-5-13-29-23)37-22-10-8-19(24(27)25(22)28)26(33)31-38(34,35)18-11-14-32(2)15-12-18/h4-10,13,16,18,21H,3,11-12,14-15H2,1-2H3,(H,31,33)/t21-/m1/s1.
What are the key properties of 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide has a molecular weight of 546.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(1-methylpiperidin-4-yl)sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is sourced from PubChem (CID 176878793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).