(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one

C20H23F2N3O — CID 163493251

IUPAC(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(c2ccc(F)cc2)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2N)cc1
InChIInChI=1S/C20H23F2N3O/c1-12-2-4-13(5-3-12)18(14-6-8-15(21)9-7-14)19(24)20(26)25-11-16(22)10-17(25)23/h2-9,16-19H,10-11,23-24H2,1H3/t16-,17-,18?,19-/m0/s1
InChIKeyCOKQNFVPYFKOQT-WPOPZESYSA-N
MW359.42 g/mol
LogP2.45
Rot. Bonds4

About (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one

(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one (PubChem CID 163493251) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one
PubChem CID163493251
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(c2ccc(F)cc2)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2N)cc1
InChIInChI=1S/C20H23F2N3O/c1-12-2-4-13(5-3-12)18(14-6-8-15(21)9-7-14)19(24)20(26)25-11-16(22)10-17(25)23/h2-9,16-19H,10-11,23-24H2,1H3/t16-,17-,18?,19-/m0/s1
InChIKeyCOKQNFVPYFKOQT-WPOPZESYSA-N
XLogP2.45
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 129095926
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 58385814
(2R)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10135083
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
CID 10023086
(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 67561289
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
1-fluoro-4-[2-methyl-1-(4-methylphenyl)propyl]benzene
CID 21336384
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
(2S,4S)-1-[2-amino-2-(4-methylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106312428
2-amino-N-(4-fluorophenyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 106151346
(2S,4S)-4-fluoro-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 161025020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one (CID 163493251) is (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one is Cc1ccc(C(c2ccc(F)cc2)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2N)cc1.
What is the InChIKey of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one?
The InChIKey is COKQNFVPYFKOQT-WPOPZESYSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-12-2-4-13(5-3-12)18(14-6-8-15(21)9-7-14)19(24)20(26)25-11-16(22)10-17(25)23/h2-9,16-19H,10-11,23-24H2,1H3/t16-,17-,18?,19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one?
(2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one has a molecular weight of 359.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4S)-2-amino-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 163493251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).