(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

C23H27ClFN3O3 — CID 157157263

IUPAC(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
SMILESCC(C)C[C@H](CC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H27ClFN3O3/c1-14(2)9-17(11-20(29)6-4-15-3-5-18(24)12-21(15)25)23(31)28-19(13-26)10-16-7-8-27-22(16)30/h3-6,12,14,16-17,19H,7-11H2,1-2H3,(H,27,30)(H,28,31)/b6-4+/t16-,17+,19-/m0/s1
InChIKeyALYMPGPKRVJPQL-UFIYNVIHSA-N
MW447.94 g/mol
LogP3.65
Rot. Bonds10

About (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

(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 (PubChem CID 157157263) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157157263
Molecular FormulaC23H27ClFN3O3
Molecular Weight447.94 g/mol
Exact Mass447.17
IUPAC Name(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
SMILESCC(C)C[C@H](CC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H27ClFN3O3/c1-14(2)9-17(11-20(29)6-4-15-3-5-18(24)12-21(15)25)23(31)28-19(13-26)10-16-7-8-27-22(16)30/h3-6,12,14,16-17,19H,7-11H2,1-2H3,(H,27,30)(H,28,31)/b6-4+/t16-,17+,19-/m0/s1
InChIKeyALYMPGPKRVJPQL-UFIYNVIHSA-N
XLogP3.65
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](CC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (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?
The InChIKey is ALYMPGPKRVJPQL-UFIYNVIHSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c1-14(2)9-17(11-20(29)6-4-15-3-5-18(24)12-21(15)25)23(31)28-19(13-26)10-16-7-8-27-22(16)30/h3-6,12,14,16-17,19H,7-11H2,1-2H3,(H,27,30)(H,28,31)/b6-4+/t16-,17+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.94 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157157263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).