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

C28H38F2N6O2 — CID 155364110

IUPAC(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C28H38F2N6O2/c1-17-7-25(37)35(12-17)14-22-11-33-18(2)13-34(22)15-26(38)36-16-28(3,4)27(32)24(36)10-21(31)8-19-5-6-20(29)9-23(19)30/h5-6,9-10,17-18,22,31-33H,7-8,11-16H2,1-4H3/b24-10+,31-21+,32-27-/t17-,18+,22+/m0/s1
InChIKeyTVFXFHWQCCTZSR-XQMNYDDKSA-N
MW528.65 g/mol
LogP2.83
Rot. Bonds7

About (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 155364110) has the molecular formula C28H38F2N6O2 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one
PubChem CID155364110
Molecular FormulaC28H38F2N6O2
Molecular Weight528.65 g/mol
Exact Mass528.30
IUPAC Name(4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C28H38F2N6O2/c1-17-7-25(37)35(12-17)14-22-11-33-18(2)13-34(22)15-26(38)36-16-28(3,4)27(32)24(36)10-21(31)8-19-5-6-20(29)9-23(19)30/h5-6,9-10,17-18,22,31-33H,7-8,11-16H2,1-4H3/b24-10+,31-21+,32-27-/t17-,18+,22+/m0/s1
InChIKeyTVFXFHWQCCTZSR-XQMNYDDKSA-N
XLogP2.83
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.83
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-(2,4-difluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one (CID 155364110) is (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)cc1F.
What is the InChIKey of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-2-iminopropylidene]-3-imino-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is TVFXFHWQCCTZSR-XQMNYDDKSA-N. The full InChI is InChI=1S/C28H38F2N6O2/c1-17-7-25(37)35(12-17)14-22-11-33-18(2)13-34(22)15-26(38)36-16-28(3,4)27(32)24(36)10-21(31)8-19-5-6-20(29)9-23(19)30/h5-6,9-10,17-18,22,31-33H,7-8,11-16H2,1-4H3/b24-10+,31-21+,32-27-/t17-,18+,22+/m0/s1.
What are the key properties of (4S)-1-[[(2R,5R)-1-[2-[(2E)-2-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 528.65 g/mol, XLogP of 2.83, 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-(2,4-difluorophenyl)-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 155364110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).