2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C21H24FN5O3 — CID 69232804

IUPAC2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESN#C[C@@H]1CCCN1C(=O)CN(C(=O)CN)C1C2CN(C(=O)c3ccc(F)cc3)CC21
InChIInChI=1S/C21H24FN5O3/c22-14-5-3-13(4-6-14)21(30)25-10-16-17(11-25)20(16)27(18(28)9-24)12-19(29)26-7-1-2-15(26)8-23/h3-6,15-17,20H,1-2,7,9-12,24H2/t15-,16?,17?,20?/m0/s1
InChIKeyIUHZJPUIMASTSN-AKJOHPPZSA-N
MW413.45 g/mol
LogP0.20
Rot. Bonds5

About 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 69232804) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
PubChem CID69232804
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESN#C[C@@H]1CCCN1C(=O)CN(C(=O)CN)C1C2CN(C(=O)c3ccc(F)cc3)CC21
InChIInChI=1S/C21H24FN5O3/c22-14-5-3-13(4-6-14)21(30)25-10-16-17(11-25)20(16)27(18(28)9-24)12-19(29)26-7-1-2-15(26)8-23/h3-6,15-17,20H,1-2,7,9-12,24H2/t15-,16?,17?,20?/m0/s1
InChIKeyIUHZJPUIMASTSN-AKJOHPPZSA-N
XLogP0.20
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide with MolForge

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Related Compounds

N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide
CID 69136587
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 70691902
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
2-amino-1-[3-(4-fluorobenzoyl)piperidin-1-yl]ethanone
CID 119332026
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[3-(2-aminoethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 63766318
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
1-[2-[methyl(2-phenylethyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 22563410
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
CID 114029268
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The IUPAC name of 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 69232804) is 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.
What is the SMILES notation for 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The canonical SMILES for 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is N#C[C@@H]1CCCN1C(=O)CN(C(=O)CN)C1C2CN(C(=O)c3ccc(F)cc3)CC21.
What is the InChIKey of 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The InChIKey is IUHZJPUIMASTSN-AKJOHPPZSA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-14-5-3-13(4-6-14)21(30)25-10-16-17(11-25)20(16)27(18(28)9-24)12-19(29)26-7-1-2-15(26)8-23/h3-6,15-17,20H,1-2,7,9-12,24H2/t15-,16?,17?,20?/m0/s1.
What are the key properties of 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 413.45 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 69232804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).