N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine

C22H27FN4O2 — CID 26399940

IUPACN-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
SMILESCOc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)c(C)o2)c(F)c1
InChIInChI=1S/C22H27FN4O2/c1-13-19(14(2)26(4)25-13)11-27(16-6-7-16)12-21-15(3)29-22(24-21)18-9-8-17(28-5)10-20(18)23/h8-10,16H,6-7,11-12H2,1-5H3
InChIKeyYSLIUMLYELLJCT-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.31
Rot. Bonds7

About N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine

N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine (PubChem CID 26399940) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
PubChem CID26399940
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine
SMILESCOc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)c(C)o2)c(F)c1
InChIInChI=1S/C22H27FN4O2/c1-13-19(14(2)26(4)25-13)11-27(16-6-7-16)12-21-15(3)29-22(24-21)18-9-8-17(28-5)10-20(18)23/h8-10,16H,6-7,11-12H2,1-5H3
InChIKeyYSLIUMLYELLJCT-UHFFFAOYSA-N
XLogP4.31
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
The IUPAC name of N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine (CID 26399940) is N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine is COc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)c(C)o2)c(F)c1.
What is the InChIKey of N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
The InChIKey is YSLIUMLYELLJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13-19(14(2)26(4)25-13)11-27(16-6-7-16)12-21-15(3)29-22(24-21)18-9-8-17(28-5)10-20(18)23/h8-10,16H,6-7,11-12H2,1-5H3.
What are the key properties of N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine?
N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine has a molecular weight of 398.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropanamine is sourced from PubChem (CID 26399940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).