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

C21H24FN5O3 — CID 69136587

IUPACN-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide
SMILESN#CC1CCCN1C(=O)CNC(=O)CNC1C2CN(C(=O)c3ccc(F)cc3)CC21
InChIInChI=1S/C21H24FN5O3/c22-14-5-3-13(4-6-14)21(30)26-11-16-17(12-26)20(16)25-9-18(28)24-10-19(29)27-7-1-2-15(27)8-23/h3-6,15-17,20,25H,1-2,7,9-12H2,(H,24,28)
InChIKeyPITFJJXRXHQMDC-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.12
Rot. Bonds6

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

N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide (PubChem CID 69136587) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide
PubChem CID69136587
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC NameN-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide
SMILESN#CC1CCCN1C(=O)CNC(=O)CNC1C2CN(C(=O)c3ccc(F)cc3)CC21
InChIInChI=1S/C21H24FN5O3/c22-14-5-3-13(4-6-14)21(30)26-11-16-17(12-26)20(16)25-9-18(28)24-10-19(29)27-7-1-2-15(27)8-23/h3-6,15-17,20,25H,1-2,7,9-12H2,(H,24,28)
InChIKeyPITFJJXRXHQMDC-UHFFFAOYSA-N
XLogP0.12
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 70691902
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
(4-chlorophenyl) 6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69232827
1-[2-[(3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 143423556
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 90655557
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
CID 45257028
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]butanamide
CID 87010279
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide?
The IUPAC name of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide (CID 69136587) is N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide.
What is the SMILES notation for N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide?
The canonical SMILES for N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide is N#CC1CCCN1C(=O)CNC(=O)CNC1C2CN(C(=O)c3ccc(F)cc3)CC21.
What is the InChIKey of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide?
The InChIKey is PITFJJXRXHQMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-14-5-3-13(4-6-14)21(30)26-11-16-17(12-26)20(16)25-9-18(28)24-10-19(29)27-7-1-2-15(27)8-23/h3-6,15-17,20,25H,1-2,7,9-12H2,(H,24,28).
What are the key properties of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide?
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide has a molecular weight of 413.45 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide is sourced from PubChem (CID 69136587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).