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

C20H19F3N6O2 — CID 45487898

IUPAC(3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F3N6O2/c21-13-10-15(23)14(22)8-11(13)7-12(24)9-17(30)29-6-1-3-16(29)20-27-19(28-31-20)18-25-4-2-5-26-18/h2,4-5,8,10,12,16H,1,3,6-7,9,24H2/t12-,16+/m1/s1
InChIKeyGICQAJPKFGUIDE-WBMJQRKESA-N
MW432.41 g/mol
LogP2.57
Rot. Bonds6

About (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487898) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45487898
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name(3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F3N6O2/c21-13-10-15(23)14(22)8-11(13)7-12(24)9-17(30)29-6-1-3-16(29)20-27-19(28-31-20)18-25-4-2-5-26-18/h2,4-5,8,10,12,16H,1,3,6-7,9,24H2/t12-,16+/m1/s1
InChIKeyGICQAJPKFGUIDE-WBMJQRKESA-N
XLogP2.57
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487898) is (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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-pyrimidin-2-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-pyrimidin-2-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(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is GICQAJPKFGUIDE-WBMJQRKESA-N. The full InChI is InChI=1S/C20H19F3N6O2/c21-13-10-15(23)14(22)8-11(13)7-12(24)9-17(30)29-6-1-3-16(29)20-27-19(28-31-20)18-25-4-2-5-26-18/h2,4-5,8,10,12,16H,1,3,6-7,9,24H2/t12-,16+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-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-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 432.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).