2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide

C21H26FN5O4 — CID 68647166

IUPAC2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
SMILESCN(C)C(=O)CO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1N
InChIInChI=1S/C21H26FN5O4/c1-25(2)21(30)13-31-18-11-26(10-16(18)23)12-19(28)24-17-7-6-14(9-15(17)22)27-8-4-3-5-20(27)29/h3-9,16,18H,10-13,23H2,1-2H3,(H,24,28)/t16-,18-/m0/s1
InChIKeyGATSDKXFDOUUMI-WMZOPIPTSA-N
MW431.47 g/mol
LogP0.03
Rot. Bonds7

About 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide

2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide (PubChem CID 68647166) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
PubChem CID68647166
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
SMILESCN(C)C(=O)CO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1N
InChIInChI=1S/C21H26FN5O4/c1-25(2)21(30)13-31-18-11-26(10-16(18)23)12-19(28)24-17-7-6-14(9-15(17)22)27-8-4-3-5-20(27)29/h3-9,16,18H,10-13,23H2,1-2H3,(H,24,28)/t16-,18-/m0/s1
InChIKeyGATSDKXFDOUUMI-WMZOPIPTSA-N
XLogP0.03
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
CID 68647235
5-chloro-N-[(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethoxy]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748292
(4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-methylpyrrolidine-2-carboxamide
CID 173100301
5-chloro-N-[(3S)-4-(dimethylamino)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748231
ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 42643276
(1S,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxycyclopentane-1-carboxamide
CID 68686790
5-chloro-N-[(3R,4S)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-propan-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 58748347
5-chloro-N-[1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-4-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 45270763
(1R,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-hydroxycyclopentane-1-carboxamide
CID 68687455
2-[(2S,4R)-4-amino-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
CID 68646481
(3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-methylpyrrolidine-3-carboxamide
CID 58748182
ethyl 4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 69114943

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
The IUPAC name of 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide (CID 68647166) is 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide is CN(C)C(=O)CO[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1N.
What is the InChIKey of 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
The InChIKey is GATSDKXFDOUUMI-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-25(2)21(30)13-31-18-11-26(10-16(18)23)12-19(28)24-17-7-6-14(9-15(17)22)27-8-4-3-5-20(27)29/h3-9,16,18H,10-13,23H2,1-2H3,(H,24,28)/t16-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide has a molecular weight of 431.47 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-amino-4-[2-(dimethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 68647166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).