2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide

C25H20FN5O6 — CID 10164244

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide
SMILESCC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C25H20FN5O6/c1-14(22(32)23-29-12-30-31-23)36-16-5-4-15(19(26)9-16)11-28-24(33)18-3-2-8-27-25(18)37-17-6-7-20-21(10-17)35-13-34-20/h2-10,12,14H,11,13H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyNZWXWJDEAAISRS-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.44
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide

2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide (PubChem CID 10164244) has the molecular formula C25H20FN5O6 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide
PubChem CID10164244
Molecular FormulaC25H20FN5O6
Molecular Weight505.46 g/mol
Exact Mass505.14
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide
SMILESCC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)c1ncn[nH]1
InChIInChI=1S/C25H20FN5O6/c1-14(22(32)23-29-12-30-31-23)36-16-5-4-15(19(26)9-16)11-28-24(33)18-3-2-8-27-25(18)37-17-6-7-20-21(10-17)35-13-34-20/h2-10,12,14H,11,13H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyNZWXWJDEAAISRS-UHFFFAOYSA-N
XLogP3.44
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide (CID 10164244) is 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide is CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)c1ncn[nH]1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide?
The InChIKey is NZWXWJDEAAISRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O6/c1-14(22(32)23-29-12-30-31-23)36-16-5-4-15(19(26)9-16)11-28-24(33)18-3-2-8-27-25(18)37-17-6-7-20-21(10-17)35-13-34-20/h2-10,12,14H,11,13H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[[2-fluoro-4-[1-oxo-1-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxyphenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10164244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).