(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

C22H25FN4O2 — CID 70329881

IUPAC(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1c1nnc(C2C=CC=CC2)o1)Cc1ccccc1F
InChIInChI=1S/C22H25FN4O2/c23-18-10-5-4-9-16(18)13-17(24)14-20(28)27-12-6-11-19(27)22-26-25-21(29-22)15-7-2-1-3-8-15/h1-5,7,9-10,15,17,19H,6,8,11-14,24H2/t15?,17-,19+/m1/s1
InChIKeyRIZKPYDUZUTYAE-IMNIMJDZSA-N
MW396.47 g/mol
LogP3.43
Rot. Bonds6

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

(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 70329881) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID70329881
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1c1nnc(C2C=CC=CC2)o1)Cc1ccccc1F
InChIInChI=1S/C22H25FN4O2/c23-18-10-5-4-9-16(18)13-17(24)14-20(28)27-12-6-11-19(27)22-26-25-21(29-22)15-7-2-1-3-8-15/h1-5,7,9-10,15,17,19H,6,8,11-14,24H2/t15?,17-,19+/m1/s1
InChIKeyRIZKPYDUZUTYAE-IMNIMJDZSA-N
XLogP3.43
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one with MolForge

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Related Compounds

(3R)-3-amino-1-[(2S)-2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 59650676
(3R)-3-amino-4-(2-fluorophenyl)-1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 143151309
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 11689751
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
3-amino-4-(2-fluorophenyl)-1-[2-(4-hepta-1,3,5-trien-4-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 173152505
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(3-hepta-1,3,5-trienyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 173152280
3-amino-4-(2-fluorophenyl)-1-[2-(1-hepta-1,3,5-trien-4-yltriazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 173152229
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 45269961
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 67568586
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 70329881) is (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1c1nnc(C2C=CC=CC2)o1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is RIZKPYDUZUTYAE-IMNIMJDZSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-18-10-5-4-9-16(18)13-17(24)14-20(28)27-12-6-11-19(27)22-26-25-21(29-22)15-7-2-1-3-8-15/h1-5,7,9-10,15,17,19H,6,8,11-14,24H2/t15?,17-,19+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-(5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 396.47 g/mol, XLogP of 3.43, 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-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 70329881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).