methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate

C27H34N6O5 — CID 123356217

About methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate

methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate (PubChem CID 123356217) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate
• PubChem CID: 123356217
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate
• SMILES: C=CC(C(=O)OC)=C(C=C)C(C)Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N
• InChI: InChI=1S/C27H34N6O5/c1-10-18(19(11-2)25(34)36-9)16(3)37-22-12-17(14-30-24(22)29)23-20(31-33(8)21(23)13-28)15-32(7)26(35)38-27(4,5)6/h10-12,14,16H,1-2,15H2,3-9H3,(H2,29,30)
• InChIKey: MJZLNZIEAPNOMO-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 145.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate?

The IUPAC name of methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate (CID 123356217) is methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate.

What is the SMILES notation for methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate?

The canonical SMILES for methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate is C=CC(C(=O)OC)=C(C=C)C(C)Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N.

What is the InChIKey of methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate?

The InChIKey is MJZLNZIEAPNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-10-18(19(11-2)25(34)36-9)16(3)37-22-12-17(14-30-24(22)29)23-20(31-33(8)21(23)13-28)15-32(7)26(35)38-27(4,5)6/h10-12,14,16H,1-2,15H2,3-9H3,(H2,29,30).

What are the key properties of methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate?

methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate has a molecular weight of 522.61 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[[2-amino-5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-2-ethenylpenta-2,4-dienoate is sourced from PubChem (CID 123356217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).