[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate

C20H19F5N4O4 — CID 140522046

IUPAC[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C(OC=O)C(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1
InChIInChI=1S/C20H19F5N4O4/c21-11-5-13(23)12(22)3-10(11)4-14(26)16(32-8-30)19(31)29-7-20(24,25)6-15(29)18-27-17(28-33-18)9-1-2-9/h3,5,8-9,14-16H,1-2,4,6-7,26H2/t14-,15+,16?/m1/s1
InChIKeyIWJJDFVCDYAGAX-YSPPHNQVSA-N
MW474.39 g/mol
LogP2.38
Rot. Bonds8

About [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate

[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate (PubChem CID 140522046) has the molecular formula C20H19F5N4O4 and a molecular weight of 474.39 g/mol. Its IUPAC name is [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate.

Molecular Properties

Compound Name[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
PubChem CID140522046
Molecular FormulaC20H19F5N4O4
Molecular Weight474.39 g/mol
Exact Mass474.13
IUPAC Name[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C(OC=O)C(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1
InChIInChI=1S/C20H19F5N4O4/c21-11-5-13(23)12(22)3-10(11)4-14(26)16(32-8-30)19(31)29-7-20(24,25)6-15(29)18-27-17(28-33-18)9-1-2-9/h3,5,8-9,14-16H,1-2,4,6-7,26H2/t14-,15+,16?/m1/s1
InChIKeyIWJJDFVCDYAGAX-YSPPHNQVSA-N
XLogP2.38
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The IUPAC name of [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate (CID 140522046) is [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate.
What is the SMILES notation for [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The canonical SMILES for [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate is N[C@H](Cc1cc(F)c(F)cc1F)C(OC=O)C(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1.
What is the InChIKey of [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The InChIKey is IWJJDFVCDYAGAX-YSPPHNQVSA-N. The full InChI is InChI=1S/C20H19F5N4O4/c21-11-5-13(23)12(22)3-10(11)4-14(26)16(32-8-30)19(31)29-7-20(24,25)6-15(29)18-27-17(28-33-18)9-1-2-9/h3,5,8-9,14-16H,1-2,4,6-7,26H2/t14-,15+,16?/m1/s1.
What are the key properties of [(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
[(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate has a molecular weight of 474.39 g/mol, XLogP of 2.38, 8 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-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate is sourced from PubChem (CID 140522046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).