3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid

C21H25F3N4O4 — CID 69256400

IUPAC3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
SMILESNC(CC(=O)N1CCCC1c1nc(C2CCC2)no1)Cc1cc(F)c(F)cc1F.O=CO
InChIInChI=1S/C20H23F3N4O2.CH2O2/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-18(28)27-6-2-5-17(27)20-25-19(26-29-20)11-3-1-4-11;2-1-3/h8,10-11,13,17H,1-7,9,24H2;1H,(H,2,3)
InChIKeyJJUVHMQCNLVWOI-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.08
Rot. Bonds6

About 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid

3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid (PubChem CID 69256400) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid.

Molecular Properties

Compound Name3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
PubChem CID69256400
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
SMILESNC(CC(=O)N1CCCC1c1nc(C2CCC2)no1)Cc1cc(F)c(F)cc1F.O=CO
InChIInChI=1S/C20H23F3N4O2.CH2O2/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-18(28)27-6-2-5-17(27)20-25-19(26-29-20)11-3-1-4-11;2-1-3/h8,10-11,13,17H,1-7,9,24H2;1H,(H,2,3)
InChIKeyJJUVHMQCNLVWOI-UHFFFAOYSA-N
XLogP3.08
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
CID 69256116
(3R)-1-[(2S)-2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid
CID 69255911
1-[2-[3-(1-acetylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69255914
(3R)-3-amino-1-[(2S)-2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487920
3-amino-1-[2-[3-(1-methylsulfonylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69256513
(3R)-3-amino-1-[(2S)-2-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650628
3-amino-1-[2-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69255376
(3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143151305
(3R)-3-amino-1-[(2S)-2-[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid;1-(trifluoromethyl)cyclopropane-1-carboxamide;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 158904328
(3R)-3-amino-1-[(2S)-2-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650624
(3R)-3-amino-1-[(2S)-2-(1-tert-butyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 59650679
3-amino-1-[(2S)-2-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143151379

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid?
The IUPAC name of 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid (CID 69256400) is 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid.
What is the SMILES notation for 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid?
The canonical SMILES for 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid is NC(CC(=O)N1CCCC1c1nc(C2CCC2)no1)Cc1cc(F)c(F)cc1F.O=CO.
What is the InChIKey of 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid?
The InChIKey is JJUVHMQCNLVWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2.CH2O2/c21-14-10-16(23)15(22)8-12(14)7-13(24)9-18(28)27-6-2-5-17(27)20-25-19(26-29-20)11-3-1-4-11;2-1-3/h8,10-11,13,17H,1-7,9,24H2;1H,(H,2,3).
What are the key properties of 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid?
3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid has a molecular weight of 454.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formic acid is sourced from PubChem (CID 69256400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).