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

C20H21F2N5O4 — CID 118030579

IUPAC3-[[5-[6-[3-(2,2-difluoroethoxy)-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(OCC(F)F)n[nH]2)nc1
InChIInChI=1S/C20H21F2N5O4/c1-11-6-16(31-10-20(2,3)18(28)29)24-8-13(11)12-4-5-14(23-7-12)17-25-19(27-26-17)30-9-15(21)22/h4-8,15H,9-10H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyDOWRAYZUTBVSCZ-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.37
Rot. Bonds9

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

3-[[5-[6-[3-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118030579) has the molecular formula C20H21F2N5O4 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-[[5-[6-[3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118030579
Molecular FormulaC20H21F2N5O4
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name3-[[5-[6-[3-(2,2-difluoroethoxy)-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(OCC(F)F)n[nH]2)nc1
InChIInChI=1S/C20H21F2N5O4/c1-11-6-16(31-10-20(2,3)18(28)29)24-8-13(11)12-4-5-14(23-7-12)17-25-19(27-26-17)30-9-15(21)22/h4-8,15H,9-10H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyDOWRAYZUTBVSCZ-UHFFFAOYSA-N
XLogP3.37
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.37
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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118030579) is 3-[[5-[6-[3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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(OCC(F)F)n[nH]2)nc1.
What is the InChIKey of 3-[[5-[6-[3-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is DOWRAYZUTBVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4/c1-11-6-16(31-10-20(2,3)18(28)29)24-8-13(11)12-4-5-14(23-7-12)17-25-19(27-26-17)30-9-15(21)22/h4-8,15H,9-10H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[5-[6-[3-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[6-[3-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 433.42 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-[3-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118030579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).