(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

C20H24F2N4O2 — CID 59218047

IUPAC(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1
InChIInChI=1S/C20H24F2N4O2/c1-11-2-5-14(16(22)8-11)18-24-19(28-25-18)15(9-12-3-4-12)17(23)20(27)26-7-6-13(21)10-26/h2,5,8,12-13,15,17H,3-4,6-7,9-10,23H2,1H3/t13-,15-,17-/m0/s1
InChIKeyXZOZRBDMIPMTAL-QRTARXTBSA-N
MW390.43 g/mol
LogP2.97
Rot. Bonds6

About (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 59218047) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID59218047
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESCc1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1
InChIInChI=1S/C20H24F2N4O2/c1-11-2-5-14(16(22)8-11)18-24-19(28-25-18)15(9-12-3-4-12)17(23)20(27)26-7-6-13(21)10-26/h2,5,8,12-13,15,17H,3-4,6-7,9-10,23H2,1H3/t13-,15-,17-/m0/s1
InChIKeyXZOZRBDMIPMTAL-QRTARXTBSA-N
XLogP2.97
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 59218047) is (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is Cc1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.
What is the InChIKey of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is XZOZRBDMIPMTAL-QRTARXTBSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-11-2-5-14(16(22)8-11)18-24-19(28-25-18)15(9-12-3-4-12)17(23)20(27)26-7-6-13(21)10-26/h2,5,8,12-13,15,17H,3-4,6-7,9-10,23H2,1H3/t13-,15-,17-/m0/s1.
What are the key properties of (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 390.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 59218047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).