(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C21H18F5N5O2 — CID 45101723

IUPAC(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H18F5N5O2/c22-11-6-16(26)19(28-9-11)20-29-21(33-30-20)17-2-1-3-31(17)18(32)7-12(27)4-10-5-14(24)15(25)8-13(10)23/h5-6,8-9,12,17H,1-4,7,27H2/t12-,17+/m1/s1
InChIKeyZANLSOZQTSYTOA-PXAZEXFGSA-N
MW467.40 g/mol
LogP3.45
Rot. Bonds6

About (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45101723) has the molecular formula C21H18F5N5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45101723
Molecular FormulaC21H18F5N5O2
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H18F5N5O2/c22-11-6-16(26)19(28-9-11)20-29-21(33-30-20)17-2-1-3-31(17)18(32)7-12(27)4-10-5-14(24)15(25)8-13(10)23/h5-6,8-9,12,17H,1-4,7,27H2/t12-,17+/m1/s1
InChIKeyZANLSOZQTSYTOA-PXAZEXFGSA-N
XLogP3.45
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45101723) is (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is ZANLSOZQTSYTOA-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H18F5N5O2/c22-11-6-16(26)19(28-9-11)20-29-21(33-30-20)17-2-1-3-31(17)18(32)7-12(27)4-10-5-14(24)15(25)8-13(10)23/h5-6,8-9,12,17H,1-4,7,27H2/t12-,17+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 467.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45101723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).