[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C21H21F3N2O — CID 155044714

IUPAC[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C21H21F3N2O/c22-15-5-1-3-13(9-15)16-6-2-4-14(19(16)24)10-18-20(25)17(23)11-26(18)21(27)12-7-8-12/h1-6,9,12,17-18,20H,7-8,10-11,25H2/t17-,18-,20-/m0/s1
InChIKeyYLFCISAXNRXWRI-BJLQDIEVSA-N
MW374.41 g/mol
LogP3.46
Rot. Bonds4

About [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 155044714) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID155044714
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESN[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C21H21F3N2O/c22-15-5-1-3-13(9-15)16-6-2-4-14(19(16)24)10-18-20(25)17(23)11-26(18)21(27)12-7-8-12/h1-6,9,12,17-18,20H,7-8,10-11,25H2/t17-,18-,20-/m0/s1
InChIKeyYLFCISAXNRXWRI-BJLQDIEVSA-N
XLogP3.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 154665389
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
N-[(1R,3R,4R,5S)-2-(cyclopropanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179852

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 155044714) is [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is N[C@H]1[C@@H](F)CN(C(=O)C2CC2)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is YLFCISAXNRXWRI-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H21F3N2O/c22-15-5-1-3-13(9-15)16-6-2-4-14(19(16)24)10-18-20(25)17(23)11-26(18)21(27)12-7-8-12/h1-6,9,12,17-18,20H,7-8,10-11,25H2/t17-,18-,20-/m0/s1.
What are the key properties of [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 374.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 155044714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).