3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C21H24FN5O4 — CID 118030614

IUPAC3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OC(C)C)n[nH]2)c(F)c1
InChIInChI=1S/C21H24FN5O4/c1-11(2)31-20-25-18(26-27-20)17-15(22)7-13(8-24-17)14-9-23-16(6-12(14)3)30-10-21(4,5)19(28)29/h6-9,11H,10H2,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyXSOAYGPKIITZOT-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.65
Rot. Bonds8

About 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030614) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030614
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OC(C)C)n[nH]2)c(F)c1
InChIInChI=1S/C21H24FN5O4/c1-11(2)31-20-25-18(26-27-20)17-15(22)7-13(8-24-17)14-9-23-16(6-12(14)3)30-10-21(4,5)19(28)29/h6-9,11H,10H2,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyXSOAYGPKIITZOT-UHFFFAOYSA-N
XLogP3.65
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030614) is 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OC(C)C)n[nH]2)c(F)c1.
What is the InChIKey of 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is XSOAYGPKIITZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-11(2)31-20-25-18(26-27-20)17-15(22)7-13(8-24-17)14-9-23-16(6-12(14)3)30-10-21(4,5)19(28)29/h6-9,11H,10H2,1-5H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 429.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).