(4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide

C28H35F2N5O4 — CID 170312281

About (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide

(4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide (PubChem CID 170312281) has the molecular formula C28H35F2N5O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide.

Molecular Properties

• Compound Name: (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide
• PubChem CID: 170312281
• Molecular Formula: C28H35F2N5O4
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.27
• IUPAC Name: (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide
• SMILES: C=C/C(=C\C(=C)C(F)(F)C(=O)NCC(=C)/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)CN1CCN(C)CC1
• InChI: InChI=1S/C28H35F2N5O4/c1-5-21(18-34-14-12-33(4)13-15-34)16-20(3)28(29,30)27(39)31-17-19(2)6-7-22-10-11-35(26(22)38)23-8-9-24(36)32-25(23)37/h5-7,10,16,23H,1-3,8-9,11-15,17-18H2,4H3,(H,31,39)(H,32,36,37)/b7-6-,21-16+
• InChIKey: JANDSFZLWCNUMK-CVZLIUGXSA-N
• XLogP: 1.34
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide?

The IUPAC name of (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide (CID 170312281) is (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide.

What is the SMILES notation for (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide?

The canonical SMILES for (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide is C=C/C(=C\C(=C)C(F)(F)C(=O)NCC(=C)/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)CN1CCN(C)CC1.

What is the InChIKey of (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide?

The InChIKey is JANDSFZLWCNUMK-CVZLIUGXSA-N. The full InChI is InChI=1S/C28H35F2N5O4/c1-5-21(18-34-14-12-33(4)13-15-34)16-20(3)28(29,30)27(39)31-17-19(2)6-7-22-10-11-35(26(22)38)23-8-9-24(36)32-25(23)37/h5-7,10,16,23H,1-3,8-9,11-15,17-18H2,4H3,(H,31,39)(H,32,36,37)/b7-6-,21-16+.

What are the key properties of (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide?

(4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide has a molecular weight of 543.62 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-methylidene-5-[(4-methylpiperazin-1-yl)methyl]hepta-4,6-dienamide is sourced from PubChem (CID 170312281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).