2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide

C22H24ClFN4O3 — CID 166840663

IUPAC2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide
SMILESN#CC(CC1CCNC1=O)NC(=O)C(CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C22H24ClFN4O3/c23-16-5-3-14(18(24)11-16)4-6-20(29)28-19(9-13-1-2-13)22(31)27-17(12-25)10-15-7-8-26-21(15)30/h3-6,11,13,15,17,19H,1-2,7-10H2,(H,26,30)(H,27,31)(H,28,29)/b6-4+
InChIKeyPSPWSMXILZVMIQ-GQCTYLIASA-N
MW446.91 g/mol
LogP2.31
Rot. Bonds9

About 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide

2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide (PubChem CID 166840663) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide
PubChem CID166840663
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Name2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide
SMILESN#CC(CC1CCNC1=O)NC(=O)C(CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C22H24ClFN4O3/c23-16-5-3-14(18(24)11-16)4-6-20(29)28-19(9-13-1-2-13)22(31)27-17(12-25)10-15-7-8-26-21(15)30/h3-6,11,13,15,17,19H,1-2,7-10H2,(H,26,30)(H,27,31)(H,28,29)/b6-4+
InChIKeyPSPWSMXILZVMIQ-GQCTYLIASA-N
XLogP2.31
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide
CID 174217068
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 164532035
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 174217154
(E,2R)-6-(4-chloro-2-fluorophenyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2-methylpropyl)-4-oxohex-5-enamide
CID 157157263
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide
CID 164532065
3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide
CID 164532131
2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 75049992
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide
CID 174217106
7-chloro-N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166840143
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162685339
4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
CID 164532124
6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 163283319

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide?
The IUPAC name of 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide (CID 166840663) is 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide.
What is the SMILES notation for 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide?
The canonical SMILES for 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide is N#CC(CC1CCNC1=O)NC(=O)C(CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide?
The InChIKey is PSPWSMXILZVMIQ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c23-16-5-3-14(18(24)11-16)4-6-20(29)28-19(9-13-1-2-13)22(31)27-17(12-25)10-15-7-8-26-21(15)30/h3-6,11,13,15,17,19H,1-2,7-10H2,(H,26,30)(H,27,31)(H,28,29)/b6-4+.
What are the key properties of 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide?
2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide has a molecular weight of 446.91 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide is sourced from PubChem (CID 166840663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).