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

C21H20F3N5O2 — CID 45487945

IUPAC(3R)-3-amino-1-[(2S)-2-(3-pyridin-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(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F3N5O2/c22-14-11-16(24)15(23)9-12(14)8-13(25)10-19(30)29-7-3-5-18(29)21-27-20(28-31-21)17-4-1-2-6-26-17/h1-2,4,6,9,11,13,18H,3,5,7-8,10,25H2/t13-,18+/m1/s1
InChIKeyAQFAIYNCQTYWSQ-ACJLOTCBSA-N
MW431.42 g/mol
LogP3.17
Rot. Bonds6

About (3R)-3-amino-1-[(2S)-2-(3-pyridin-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-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 45487945) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(3-pyridin-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-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID45487945
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name(3R)-3-amino-1-[(2S)-2-(3-pyridin-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(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H20F3N5O2/c22-14-11-16(24)15(23)9-12(14)8-13(25)10-19(30)29-7-3-5-18(29)21-27-20(28-31-21)17-4-1-2-6-26-17/h1-2,4,6,9,11,13,18H,3,5,7-8,10,25H2/t13-,18+/m1/s1
InChIKeyAQFAIYNCQTYWSQ-ACJLOTCBSA-N
XLogP3.17
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-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-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 45487945) is (3R)-3-amino-1-[(2S)-2-(3-pyridin-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-pyridin-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-pyridin-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(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is AQFAIYNCQTYWSQ-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-14-11-16(24)15(23)9-12(14)8-13(25)10-19(30)29-7-3-5-18(29)21-27-20(28-31-21)17-4-1-2-6-26-17/h1-2,4,6,9,11,13,18H,3,5,7-8,10,25H2/t13-,18+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(3-pyridin-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-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 431.42 g/mol, XLogP of 3.17, 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-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 45487945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).