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

C24H22FN5O4 — CID 118030600

IUPAC3-[[5-[6-[3-(4-fluorophenoxy)-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-c1ccc(-c2nc(Oc3ccc(F)cc3)n[nH]2)nc1
InChIInChI=1S/C24H22FN5O4/c1-14-10-20(33-13-24(2,3)22(31)32)27-12-18(14)15-4-9-19(26-11-15)21-28-23(30-29-21)34-17-7-5-16(25)6-8-17/h4-12H,13H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyNJCNIEUWDUXJLJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.66
Rot. Bonds8

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

3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030600) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030600
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC Name3-[[5-[6-[3-(4-fluorophenoxy)-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-c1ccc(-c2nc(Oc3ccc(F)cc3)n[nH]2)nc1
InChIInChI=1S/C24H22FN5O4/c1-14-10-20(33-13-24(2,3)22(31)32)27-12-18(14)15-4-9-19(26-11-15)21-28-23(30-29-21)34-17-7-5-16(25)6-8-17/h4-12H,13H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyNJCNIEUWDUXJLJ-UHFFFAOYSA-N
XLogP4.66
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030600) is 3-[[5-[6-[3-(4-fluorophenoxy)-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-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[6-[3-(4-fluorophenoxy)-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-c1ccc(-c2nc(Oc3ccc(F)cc3)n[nH]2)nc1.
What is the InChIKey of 3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is NJCNIEUWDUXJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-14-10-20(33-13-24(2,3)22(31)32)27-12-18(14)15-4-9-19(26-11-15)21-28-23(30-29-21)34-17-7-5-16(25)6-8-17/h4-12H,13H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 463.47 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).