(2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone

C21H22F2N2O — CID 11371711

IUPAC(2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
SMILESN[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C21H22F2N2O/c22-16-5-1-13(2-6-16)14-3-7-18-15(11-14)4-8-19(18)20(24)21(26)25-10-9-17(23)12-25/h1-3,5-7,11,17,19-20H,4,8-10,12,24H2/t17-,19-,20-/m0/s1
InChIKeyCAURCQNQVAHYLS-IHPCNDPISA-N
MW356.42 g/mol
LogP3.42
Rot. Bonds3

About (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone

(2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone (PubChem CID 11371711) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
PubChem CID11371711
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
SMILESN[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C21H22F2N2O/c22-16-5-1-13(2-6-16)14-3-7-18-15(11-14)4-8-19(18)20(24)21(26)25-10-9-17(23)12-25/h1-3,5-7,11,17,19-20H,4,8-10,12,24H2/t17-,19-,20-/m0/s1
InChIKeyCAURCQNQVAHYLS-IHPCNDPISA-N
XLogP3.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Denagliptin
CID 9887755
1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
CID 5459374
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
(2S,3S)-3-amino-2-(4''-fluorobiphenyl-4-yl)-4-((S)-3-fluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
CID 10250452
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
(2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 11595565
(2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645376
(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645377
Phenylalanine derived inhibitor, 3
CID 23647691
Phenylalanine derived inhibitor, 4
CID 23647692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone?
The IUPAC name of (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone (CID 11371711) is (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone?
The canonical SMILES for (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone is N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone?
The InChIKey is CAURCQNQVAHYLS-IHPCNDPISA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-16-5-1-13(2-6-16)14-3-7-18-15(11-14)4-8-19(18)20(24)21(26)25-10-9-17(23)12-25/h1-3,5-7,11,17,19-20H,4,8-10,12,24H2/t17-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone?
(2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 356.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(1S)-5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 11371711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).