3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide

C17H20F2N4O2 — CID 11717268

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N4O2/c18-13-6-12(7-14(19)8-13)10-22-16(24)3-4-21-11-17(25)23-5-1-2-15(23)9-20/h6-8,15,21H,1-5,10-11H2,(H,22,24)/t15-/m0/s1
InChIKeyWNPMGDQJVLSBMO-HNNXBMFYSA-N
MW350.37 g/mol
LogP1.08
Rot. Bonds7

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide (PubChem CID 11717268) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide
PubChem CID11717268
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C17H20F2N4O2/c18-13-6-12(7-14(19)8-13)10-22-16(24)3-4-21-11-17(25)23-5-1-2-15(23)9-20/h6-8,15,21H,1-5,10-11H2,(H,22,24)/t15-/m0/s1
InChIKeyWNPMGDQJVLSBMO-HNNXBMFYSA-N
XLogP1.08
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide (CID 11717268) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide?
The InChIKey is WNPMGDQJVLSBMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c18-13-6-12(7-14(19)8-13)10-22-16(24)3-4-21-11-17(25)23-5-1-2-15(23)9-20/h6-8,15,21H,1-5,10-11H2,(H,22,24)/t15-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide has a molecular weight of 350.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(3,5-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 11717268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).