1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea

C19H23FN8O2 — CID 154864202

IUPAC1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
SMILESCC(C)C(NC(=O)Nc1cc(F)cc(N2CCCC2)c1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H23FN8O2/c1-11(2)15(18-25-17(27-30-18)16-21-10-22-26-16)24-19(29)23-13-7-12(20)8-14(9-13)28-5-3-4-6-28/h7-11,15H,3-6H2,1-2H3,(H,21,22,26)(H2,23,24,29)
InChIKeyPXSQNQRVGVJFFN-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea

1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea (PubChem CID 154864202) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
PubChem CID154864202
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
SMILESCC(C)C(NC(=O)Nc1cc(F)cc(N2CCCC2)c1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H23FN8O2/c1-11(2)15(18-25-17(27-30-18)16-21-10-22-26-16)24-19(29)23-13-7-12(20)8-14(9-13)28-5-3-4-6-28/h7-11,15H,3-6H2,1-2H3,(H,21,22,26)(H2,23,24,29)
InChIKeyPXSQNQRVGVJFFN-UHFFFAOYSA-N
XLogP3.11
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea?
The IUPAC name of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea (CID 154864202) is 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea.
What is the SMILES notation for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea?
The canonical SMILES for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea is CC(C)C(NC(=O)Nc1cc(F)cc(N2CCCC2)c1)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea?
The InChIKey is PXSQNQRVGVJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-11(2)15(18-25-17(27-30-18)16-21-10-22-26-16)24-19(29)23-13-7-12(20)8-14(9-13)28-5-3-4-6-28/h7-11,15H,3-6H2,1-2H3,(H,21,22,26)(H2,23,24,29).
What are the key properties of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea?
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea has a molecular weight of 414.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea is sourced from PubChem (CID 154864202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).