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

C22H28FN5O2 — CID 68646392

IUPAC2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
SMILESN[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1CNC1CCC1
InChIInChI=1S/C22H28FN5O2/c23-18-10-17(28-9-2-1-6-22(28)30)7-8-20(18)26-21(29)14-27-12-15(19(24)13-27)11-25-16-4-3-5-16/h1-2,6-10,15-16,19,25H,3-5,11-14,24H2,(H,26,29)/t15-,19-/m0/s1
InChIKeyQQQRZPOVKJQABO-KXBFYZLASA-N
MW413.50 g/mol
LogP1.32
Rot. Bonds7

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

2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide (PubChem CID 68646392) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
PubChem CID68646392
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide
SMILESN[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1CNC1CCC1
InChIInChI=1S/C22H28FN5O2/c23-18-10-17(28-9-2-1-6-22(28)30)7-8-20(18)26-21(29)14-27-12-15(19(24)13-27)11-25-16-4-3-5-16/h1-2,6-10,15-16,19,25H,3-5,11-14,24H2,(H,26,29)/t15-,19-/m0/s1
InChIKeyQQQRZPOVKJQABO-KXBFYZLASA-N
XLogP1.32
TPSA92.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
N-(3-fluorophenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4881886
N-cyclohexyl-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9253429
N1-(3-fluorophenyl)-N2-(3-(2-oxopyrrolidin-1-yl)propyl)oxalamide
CID 7292824
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9442144
1-(4-fluorophenyl)-N-[(2S)-3-methyl-1-oxo-1-(piperidin-1-yl)butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17578356
(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-N-(4-fluorophenyl)-3-methylbutanamide
CID 44418261
2-(4-anilino-2-oxo-1-pyridinyl)-N-(3-methylbutyl)acetamide
CID 86302568
N-(4-fluorophenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]acetamide
CID 2553582
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-6-oxo-1H-pyridine-3-carboxamide
CID 24818046
1-cyclopentyl-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-5-oxopyrrolidine-3-carboxamide
CID 3239285
1-(4-fluorophenyl)-5-oxo-N-[(2S)-1-oxo-1-(piperidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 17578503

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide (CID 68646392) is 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide is N[C@H]1CN(CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1CNC1CCC1.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
The InChIKey is QQQRZPOVKJQABO-KXBFYZLASA-N. The full InChI is InChI=1S/C22H28FN5O2/c23-18-10-17(28-9-2-1-6-22(28)30)7-8-20(18)26-21(29)14-27-12-15(19(24)13-27)11-25-16-4-3-5-16/h1-2,6-10,15-16,19,25H,3-5,11-14,24H2,(H,26,29)/t15-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide?
2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-amino-4-[(cyclobutylamino)methyl]pyrrolidin-1-yl]-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 68646392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).