(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

C21H25F2N3O — CID 70207962

IUPAC(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ccccc1F)Cc1ccccc1F
InChIInChI=1S/C21H25F2N3O/c22-18-8-2-1-6-15(18)12-16(24)13-21(27)26-11-5-7-17(26)14-25-20-10-4-3-9-19(20)23/h1-4,6,8-10,16-17,25H,5,7,11-14,24H2/t16-,17+/m1/s1
InChIKeyIZDMMVXCZBQIKB-SJORKVTESA-N
MW373.45 g/mol
LogP3.33
Rot. Bonds7

About (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one

(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (PubChem CID 70207962) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
PubChem CID70207962
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNc1ccccc1F)Cc1ccccc1F
InChIInChI=1S/C21H25F2N3O/c22-18-8-2-1-6-15(18)12-16(24)13-21(27)26-11-5-7-17(26)14-25-20-10-4-3-9-19(20)23/h1-4,6,8-10,16-17,25H,5,7,11-14,24H2/t16-,17+/m1/s1
InChIKeyIZDMMVXCZBQIKB-SJORKVTESA-N
XLogP3.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
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-4-(2-fluorophenyl)-1-[2-[[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 59651765
(3R)-3-amino-1-[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 67568586
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
(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
(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 140522783
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
3-(2-fluorophenyl)-2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651746
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one (CID 70207962) is (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccccc1F)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
The InChIKey is IZDMMVXCZBQIKB-SJORKVTESA-N. The full InChI is InChI=1S/C21H25F2N3O/c22-18-8-2-1-6-15(18)12-16(24)13-21(27)26-11-5-7-17(26)14-25-20-10-4-3-9-19(20)23/h1-4,6,8-10,16-17,25H,5,7,11-14,24H2/t16-,17+/m1/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one?
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one has a molecular weight of 373.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 70207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).