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

C19H22F4N4O2 — CID 45102670

IUPAC(3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIInChI=1S/C19H22F4N4O2/c1-19(2,23)18-25-17(26-29-18)15-4-3-5-27(15)16(28)8-11(24)6-10-7-13(21)14(22)9-12(10)20/h7,9,11,15H,3-6,8,24H2,1-2H3/t11-,15+/m1/s1
InChIKeyRHMVNRUGRITMJY-ABAIWWIYSA-N
MW414.40 g/mol
LogP3.32
Rot. Bonds6

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

(3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45102670) has the molecular formula C19H22F4N4O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45102670
Molecular FormulaC19H22F4N4O2
Molecular Weight414.40 g/mol
Exact Mass414.17
IUPAC Name(3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIInChI=1S/C19H22F4N4O2/c1-19(2,23)18-25-17(26-29-18)15-4-3-5-27(15)16(28)8-11(24)6-10-7-13(21)14(22)9-12(10)20/h7,9,11,15H,3-6,8,24H2,1-2H3/t11-,15+/m1/s1
InChIKeyRHMVNRUGRITMJY-ABAIWWIYSA-N
XLogP3.32
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-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-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45102670) is (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CC(C)(F)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is RHMVNRUGRITMJY-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H22F4N4O2/c1-19(2,23)18-25-17(26-29-18)15-4-3-5-27(15)16(28)8-11(24)6-10-7-13(21)14(22)9-12(10)20/h7,9,11,15H,3-6,8,24H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 414.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45102670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).