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]-3,4-dimethyl-2H-pyrrol-5-one

C29H38F2N6O2 — CID 155363286

IUPAC1-[[(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]-3,4-dimethyl-2H-pyrrol-5-one
SMILES[H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O)Cc1ccc(F)cc1F
InChIInChI=1S/C29H38F2N6O2/c1-17-12-36(28(39)19(17)3)14-23-11-34-18(2)13-35(23)15-26(38)37-16-29(4,5)27(33)25(37)10-22(32)8-20-6-7-21(30)9-24(20)31/h6-7,9-10,18,23,32-34H,8,11-16H2,1-5H3/b25-10+,32-22+,33-27-/t18-,23-/m1/s1
InChIKeyOQTFETOBYXWNGJ-NDXGPEBXSA-N
MW540.66 g/mol
LogP3.14
Rot. Bonds7

About 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]-3,4-dimethyl-2H-pyrrol-5-one

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]-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 155363286) has the molecular formula C29H38F2N6O2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 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]-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[[(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]-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID155363286
Molecular FormulaC29H38F2N6O2
Molecular Weight540.66 g/mol
Exact Mass540.30
IUPAC Name1-[[(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]-3,4-dimethyl-2H-pyrrol-5-one
SMILES[H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O)Cc1ccc(F)cc1F
InChIInChI=1S/C29H38F2N6O2/c1-17-12-36(28(39)19(17)3)14-23-11-34-18(2)13-35(23)15-26(38)37-16-29(4,5)27(33)25(37)10-22(32)8-20-6-7-21(30)9-24(20)31/h6-7,9-10,18,23,32-34H,8,11-16H2,1-5H3/b25-10+,32-22+,33-27-/t18-,23-/m1/s1
InChIKeyOQTFETOBYXWNGJ-NDXGPEBXSA-N
XLogP3.14
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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]-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 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]-3,4-dimethyl-2H-pyrrol-5-one (CID 155363286) is 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]-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 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]-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 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]-3,4-dimethyl-2H-pyrrol-5-one is [H]/N=C(/C=C1C(=N\[H])\C(C)(C)CN\1C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CC(C)=C(C)C1=O)Cc1ccc(F)cc1F.
What is the InChIKey of 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]-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is OQTFETOBYXWNGJ-NDXGPEBXSA-N. The full InChI is InChI=1S/C29H38F2N6O2/c1-17-12-36(28(39)19(17)3)14-23-11-34-18(2)13-35(23)15-26(38)37-16-29(4,5)27(33)25(37)10-22(32)8-20-6-7-21(30)9-24(20)31/h6-7,9-10,18,23,32-34H,8,11-16H2,1-5H3/b25-10+,32-22+,33-27-/t18-,23-/m1/s1.
What are the key properties of 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]-3,4-dimethyl-2H-pyrrol-5-one?
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]-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 540.66 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 155363286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).