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

C20H24F3N5O2 — CID 45487908

IUPAC(3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-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(N2CCCC2)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H24F3N5O2/c21-14-11-16(23)15(22)9-12(14)8-13(24)10-18(29)28-7-3-4-17(28)19-25-20(26-30-19)27-5-1-2-6-27/h9,11,13,17H,1-8,10,24H2/t13-,17+/m1/s1
InChIKeyBPSHDIZUKOWGSF-DYVFJYSZSA-N
MW423.44 g/mol
LogP2.71
Rot. Bonds6

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

(3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487908) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-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-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45487908
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name(3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-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(N2CCCC2)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H24F3N5O2/c21-14-11-16(23)15(22)9-12(14)8-13(24)10-18(29)28-7-3-4-17(28)19-25-20(26-30-19)27-5-1-2-6-27/h9,11,13,17H,1-8,10,24H2/t13-,17+/m1/s1
InChIKeyBPSHDIZUKOWGSF-DYVFJYSZSA-N
XLogP2.71
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.71
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-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-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-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487908) is (3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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(N2CCCC2)no1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is BPSHDIZUKOWGSF-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-14-11-16(23)15(22)9-12(14)8-13(24)10-18(29)28-7-3-4-17(28)19-25-20(26-30-19)27-5-1-2-6-27/h9,11,13,17H,1-8,10,24H2/t13-,17+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 423.44 g/mol, XLogP of 2.71, 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-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).