1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile

C24H31F2N7O4 — CID 165129632

About 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile (PubChem CID 165129632) has the molecular formula C24H31F2N7O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile
• PubChem CID: 165129632
• Molecular Formula: C24H31F2N7O4
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.24
• IUPAC Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile
• SMILES: CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.N#CC1CC(F)(F)CN1C(=O)C1CCC(=O)N1
• InChI: InChI=1S/C14H20N4O2.C10H11F2N3O2/c1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19;11-10(12)3-6(4-13)15(5-10)9(17)7-1-2-8(16)14-7/h2-4,7,19H,5-6,8-9,15-16H2,1H3;6-7H,1-3,5H2,(H,14,16)/b13-7-
• InChIKey: DAEQSJUDJHBWPE-QCCGTXRUSA-N
• XLogP: 0.04
• TPSA: 169.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile?

The IUPAC name of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile (CID 165129632) is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile?

The canonical SMILES for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile is CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.N#CC1CC(F)(F)CN1C(=O)C1CCC(=O)N1.

What is the InChIKey of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile?

The InChIKey is DAEQSJUDJHBWPE-QCCGTXRUSA-N. The full InChI is InChI=1S/C14H20N4O2.C10H11F2N3O2/c1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19;11-10(12)3-6(4-13)15(5-10)9(17)7-1-2-8(16)14-7/h2-4,7,19H,5-6,8-9,15-16H2,1H3;6-7H,1-3,5H2,(H,14,16)/b13-7-;.

What are the key properties of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile?

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile has a molecular weight of 519.55 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;4,4-difluoro-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 165129632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).