[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone

C21H20F4N2O — CID 154665534

IUPAC[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
SMILESNC1C(F)CN(C(=O)C2CC2)C1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C21H20F4N2O/c22-13-6-7-16(23)15(9-13)14-3-1-2-12(19(14)25)8-18-20(26)17(24)10-27(18)21(28)11-4-5-11/h1-3,6-7,9,11,17-18,20H,4-5,8,10,26H2
InChIKeyGRQAWQMYWOCAEB-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.60
Rot. Bonds4

About [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone

[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 154665534) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID154665534
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
SMILESNC1C(F)CN(C(=O)C2CC2)C1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C21H20F4N2O/c22-13-6-7-16(23)15(9-13)14-3-1-2-12(19(14)25)8-18-20(26)17(24)10-27(18)21(28)11-4-5-11/h1-3,6-7,9,11,17-18,20H,4-5,8,10,26H2
InChIKeyGRQAWQMYWOCAEB-UHFFFAOYSA-N
XLogP3.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 155044714
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044737
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665171
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665295
1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044127
[3-amino-2-[[4-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471212
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone (CID 154665534) is [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone is NC1C(F)CN(C(=O)C2CC2)C1Cc1cccc(-c2cc(F)ccc2F)c1F.
What is the InChIKey of [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is GRQAWQMYWOCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O/c22-13-6-7-16(23)15(9-13)14-3-1-2-12(19(14)25)8-18-20(26)17(24)10-27(18)21(28)11-4-5-11/h1-3,6-7,9,11,17-18,20H,4-5,8,10,26H2.
What are the key properties of [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone?
[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 392.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 154665534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).