(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one

C28H39FN6O2 — CID 155363675

IUPAC(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
SMILES[H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H39FN6O2/c1-18-9-25(36)34(13-18)15-23-12-32-19(2)14-33(23)16-26(37)35-17-28(3,4)27(31)24(35)11-22(30)10-20-5-7-21(29)8-6-20/h5-8,11,18-19,23,30-32H,9-10,12-17H2,1-4H3/b24-11+,30-22+,31-27-/t18-,19+,23+/m0/s1
InChIKeyKLFACVRNKBIOKX-PAZBUEBPSA-N
MW510.66 g/mol
LogP2.69
Rot. Bonds7

About (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one

(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 155363675) has the molecular formula C28H39FN6O2 and a molecular weight of 510.66 g/mol. Its IUPAC name is (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
PubChem CID155363675
Molecular FormulaC28H39FN6O2
Molecular Weight510.66 g/mol
Exact Mass510.31
IUPAC Name(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
SMILES[H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O)Cc1ccc(F)cc1
InChIInChI=1S/C28H39FN6O2/c1-18-9-25(36)34(13-18)15-23-12-32-19(2)14-33(23)16-26(37)35-17-28(3,4)27(31)24(35)11-22(30)10-20-5-7-21(29)8-6-20/h5-8,11,18-19,23,30-32H,9-10,12-17H2,1-4H3/b24-11+,30-22+,31-27-/t18-,19+,23+/m0/s1
InChIKeyKLFACVRNKBIOKX-PAZBUEBPSA-N
XLogP2.69
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (CID 155363675) is (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one is [H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1C[C@@H](C)CC1=O)Cc1ccc(F)cc1.
What is the InChIKey of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is KLFACVRNKBIOKX-PAZBUEBPSA-N. The full InChI is InChI=1S/C28H39FN6O2/c1-18-9-25(36)34(13-18)15-23-12-32-19(2)14-33(23)16-26(37)35-17-28(3,4)27(31)24(35)11-22(30)10-20-5-7-21(29)8-6-20/h5-8,11,18-19,23,30-32H,9-10,12-17H2,1-4H3/b24-11+,30-22+,31-27-/t18-,19+,23+/m0/s1.
What are the key properties of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?
(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 510.66 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(4-fluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 155363675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).