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

C22H18F5N5O4 — CID 140522062

IUPAC[(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-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)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1
InChIInChI=1S/C22H18F5N5O4/c23-11-6-15(27)18(29-8-11)20-30-21(36-31-20)17-2-1-3-32(17)22(34)19(35-9-33)16(28)5-10-4-13(25)14(26)7-12(10)24/h4,6-9,16-17,19H,1-3,5,28H2/t16-,17+,19?/m1/s1
InChIKeyWZJFTDQKOKKGAX-FQZXCLDYSA-N
MW511.41 g/mol
LogP2.60
Rot. Bonds8

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

[(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate (PubChem CID 140522062) has the molecular formula C22H18F5N5O4 and a molecular weight of 511.41 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]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate.

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]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate
PubChem CID140522062
Molecular FormulaC22H18F5N5O4
Molecular Weight511.41 g/mol
Exact Mass511.13
IUPAC Name[(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-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)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1
InChIInChI=1S/C22H18F5N5O4/c23-11-6-15(27)18(29-8-11)20-30-21(36-31-20)17-2-1-3-32(17)22(34)19(35-9-33)16(28)5-10-4-13(25)14(26)7-12(10)24/h4,6-9,16-17,19H,1-3,5,28H2/t16-,17+,19?/m1/s1
InChIKeyWZJFTDQKOKKGAX-FQZXCLDYSA-N
XLogP2.60
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
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]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate (CID 140522062) is [(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-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-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
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]-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)N1CCC[C@H]1c1nc(-c2ncc(F)cc2F)no1.
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]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
The InChIKey is WZJFTDQKOKKGAX-FQZXCLDYSA-N. The full InChI is InChI=1S/C22H18F5N5O4/c23-11-6-15(27)18(29-8-11)20-30-21(36-31-20)17-2-1-3-32(17)22(34)19(35-9-33)16(28)5-10-4-13(25)14(26)7-12(10)24/h4,6-9,16-17,19H,1-3,5,28H2/t16-,17+,19?/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]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate?
[(3R)-3-amino-1-[(2S)-2-[3-(3,5-difluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate has a molecular weight of 511.41 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1-oxo-4-(2,4,5-trifluorophenyl)butan-2-yl] formate is sourced from PubChem (CID 140522062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).