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

C23H27FN4O4 — CID 118030571

IUPACmethyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n[nH]3)c(F)c2)cn1
InChIInChI=1S/C23H27FN4O4/c1-13(2)32-22-26-20(27-28-22)16-8-7-15(10-18(16)24)17-11-25-19(9-14(17)3)31-12-23(4,5)21(29)30-6/h7-11,13H,12H2,1-6H3,(H,26,27,28)
InChIKeyJQDYPEFSKXJWPC-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.35
Rot. Bonds8

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

methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 118030571) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID118030571
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Namemethyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n[nH]3)c(F)c2)cn1
InChIInChI=1S/C23H27FN4O4/c1-13(2)32-22-26-20(27-28-22)16-8-7-15(10-18(16)24)17-11-25-19(9-14(17)3)31-12-23(4,5)21(29)30-6/h7-11,13H,12H2,1-6H3,(H,26,27,28)
InChIKeyJQDYPEFSKXJWPC-UHFFFAOYSA-N
XLogP4.35
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 118030571) is methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n[nH]3)c(F)c2)cn1.
What is the InChIKey of methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is JQDYPEFSKXJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-13(2)32-22-26-20(27-28-22)16-8-7-15(10-18(16)24)17-11-25-19(9-14(17)3)31-12-23(4,5)21(29)30-6/h7-11,13H,12H2,1-6H3,(H,26,27,28).
What are the key properties of methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 442.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 118030571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).