N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane

C21H28F2N4O3 — CID 171530334

IUPACN-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane
SMILESCCC.N#CC(CC1CCNC1=O)NC(=O)CNC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C18H20F2N4O3.C3H8/c19-13-5-11(6-14(20)8-13)1-2-16(25)23-10-17(26)24-15(9-21)7-12-3-4-22-18(12)27;1-3-2/h5-6,8,12,15H,1-4,7,10H2,(H,22,27)(H,23,25)(H,24,26);3H2,1-2H3
InChIKeyGVVLQLMMGRYDDF-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.96
Rot. Bonds8

About N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane

N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane (PubChem CID 171530334) has the molecular formula C21H28F2N4O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane.

Molecular Properties

Compound NameN-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane
PubChem CID171530334
Molecular FormulaC21H28F2N4O3
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC NameN-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane
SMILESCCC.N#CC(CC1CCNC1=O)NC(=O)CNC(=O)CCc1cc(F)cc(F)c1
InChIInChI=1S/C18H20F2N4O3.C3H8/c19-13-5-11(6-14(20)8-13)1-2-16(25)23-10-17(26)24-15(9-21)7-12-3-4-22-18(12)27;1-3-2/h5-6,8,12,15H,1-4,7,10H2,(H,22,27)(H,23,25)(H,24,26);3H2,1-2H3
InChIKeyGVVLQLMMGRYDDF-UHFFFAOYSA-N
XLogP1.96
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-formamidoacetamide
CID 167482163
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-5-hydroxypentanamide;2-methylpropane;molecular hydrogen
CID 164544281
N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
CID 175458580
N-[(2S)-1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclohexyl-2-[3-(3,5-difluorophenyl)propanoylamino]propanamide
CID 171530231
N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-(cyclohexylmethylamino)acetamide;2-methylpropane
CID 164544295
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3,3-dimethyl-2-(methylamino)butanamide
CID 166975891
N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-2-oxoethyl]-4-methoxy-1-benzofuran-2-carboxamide
CID 164544107
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
acetaldehyde;N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-ethylcyclopentyl)propanamide;ethane
CID 162681991
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163283357
ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene
CID 177146690
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[2-(4-fluorophenoxy)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530314

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane?
The IUPAC name of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane (CID 171530334) is N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane.
What is the SMILES notation for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane?
The canonical SMILES for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane is CCC.N#CC(CC1CCNC1=O)NC(=O)CNC(=O)CCc1cc(F)cc(F)c1.
What is the InChIKey of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane?
The InChIKey is GVVLQLMMGRYDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3.C3H8/c19-13-5-11(6-14(20)8-13)1-2-16(25)23-10-17(26)24-15(9-21)7-12-3-4-22-18(12)27;1-3-2/h5-6,8,12,15H,1-4,7,10H2,(H,22,27)(H,23,25)(H,24,26);3H2,1-2H3.
What are the key properties of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane?
N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane has a molecular weight of 422.48 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3-(3,5-difluorophenyl)propanamide;propane is sourced from PubChem (CID 171530334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).