N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline

C17H21FN4O — CID 71889758

IUPACN-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline
SMILESCC(Nc1ccc(N2CCCC2)c(F)c1)c1nc(C2CC2)no1
InChIInChI=1S/C17H21FN4O/c1-11(17-20-16(21-23-17)12-4-5-12)19-13-6-7-15(14(18)10-13)22-8-2-3-9-22/h6-7,10-12,19H,2-5,8-9H2,1H3
InChIKeyISJJTUZGRNBISK-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.86
Rot. Bonds5

About N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline

N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline (PubChem CID 71889758) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline
PubChem CID71889758
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC NameN-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline
SMILESCC(Nc1ccc(N2CCCC2)c(F)c1)c1nc(C2CC2)no1
InChIInChI=1S/C17H21FN4O/c1-11(17-20-16(21-23-17)12-4-5-12)19-13-6-7-15(14(18)10-13)22-8-2-3-9-22/h6-7,10-12,19H,2-5,8-9H2,1H3
InChIKeyISJJTUZGRNBISK-UHFFFAOYSA-N
XLogP3.86
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline (CID 71889758) is N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline is CC(Nc1ccc(N2CCCC2)c(F)c1)c1nc(C2CC2)no1.
What is the InChIKey of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
The InChIKey is ISJJTUZGRNBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11(17-20-16(21-23-17)12-4-5-12)19-13-6-7-15(14(18)10-13)22-8-2-3-9-22/h6-7,10-12,19H,2-5,8-9H2,1H3.
What are the key properties of N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline?
N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline has a molecular weight of 316.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-fluoro-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 71889758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).