N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide

C21H23FN4O4 — CID 167445894

IUPACN-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
SMILESCC(NC(=O)/C=C/c1ccc(F)cc1)C(=O)N(C)CC(=O)N1CC(C=O)CC1C#N
InChIInChI=1S/C21H23FN4O4/c1-14(24-19(28)8-5-15-3-6-17(22)7-4-15)21(30)25(2)12-20(29)26-11-16(13-27)9-18(26)10-23/h3-8,13-14,16,18H,9,11-12H2,1-2H3,(H,24,28)/b8-5+
InChIKeyFCIBZOFVVXXJKP-VMPITWQZSA-N
MW414.44 g/mol
LogP0.74
Rot. Bonds7

About N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide

N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide (PubChem CID 167445894) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
PubChem CID167445894
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC NameN-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
SMILESCC(NC(=O)/C=C/c1ccc(F)cc1)C(=O)N(C)CC(=O)N1CC(C=O)CC1C#N
InChIInChI=1S/C21H23FN4O4/c1-14(24-19(28)8-5-15-3-6-17(22)7-4-15)21(30)25(2)12-20(29)26-11-16(13-27)9-18(26)10-23/h3-8,13-14,16,18H,9,11-12H2,1-2H3,(H,24,28)/b8-5+
InChIKeyFCIBZOFVVXXJKP-VMPITWQZSA-N
XLogP0.74
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane
CID 167446423
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-N-ethyl-N-methylpropanamide
CID 103109148
4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-6-fluoro-N-methylnaphthalene-2-carboxamide
CID 167075820
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 168892849
(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51271019
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
N-[2-(4-fluorophenyl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51165809

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide?
The IUPAC name of N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide (CID 167445894) is N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide is CC(NC(=O)/C=C/c1ccc(F)cc1)C(=O)N(C)CC(=O)N1CC(C=O)CC1C#N.
What is the InChIKey of N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide?
The InChIKey is FCIBZOFVVXXJKP-VMPITWQZSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-14(24-19(28)8-5-15-3-6-17(22)7-4-15)21(30)25(2)12-20(29)26-11-16(13-27)9-18(26)10-23/h3-8,13-14,16,18H,9,11-12H2,1-2H3,(H,24,28)/b8-5+.
What are the key properties of N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide?
N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide has a molecular weight of 414.44 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 167445894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).