3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide

C40H51FN7O3+ — CID 171095435

About 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide

3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide (PubChem CID 171095435) has the molecular formula C40H51FN7O3+ and a molecular weight of 696.89 g/mol. Its IUPAC name is 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide
• PubChem CID: 171095435
• Molecular Formula: C40H51FN7O3+
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.40
• IUPAC Name: 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide
• SMILES: CC=C1C=C(Oc2cc(F)c(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCN(C(=O)/C=C/CN(C)C)CC4)c3OC)cc2C)C=CN1/N=C\C
• InChI: InChI=1S/C40H51FN7O3/c1-9-12-13-19-42-40(44-34-26-30(5)36(28-33(34)41)51-32-18-21-48(43-11-3)31(10-2)27-32)38-29(4)16-17-35(39(38)50-8)46-22-24-47(25-23-46)37(49)15-14-20-45(6)7/h10-11,13-19,21-22,26-28H,9,12,20,23-25H2,1-8H3,(H,42,44)/q+1/b15-14+,19-13+,31-10?,43-11-
• InChIKey: SCOZEPQKSKNHII-DTXYGQJBSA-N
• XLogP: 7.30
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide?

The IUPAC name of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide (CID 171095435) is 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide.

What is the SMILES notation for 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide?

The canonical SMILES for 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide is CC=C1C=C(Oc2cc(F)c(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCN(C(=O)/C=C/CN(C)C)CC4)c3OC)cc2C)C=CN1/N=C\C.

What is the InChIKey of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide?

The InChIKey is SCOZEPQKSKNHII-DTXYGQJBSA-N. The full InChI is InChI=1S/C40H51FN7O3/c1-9-12-13-19-42-40(44-34-26-30(5)36(28-33(34)41)51-32-18-21-48(43-11-3)31(10-2)27-32)38-29(4)16-17-35(39(38)50-8)46-22-24-47(25-23-46)37(49)15-14-20-45(6)7/h10-11,13-19,21-22,26-28H,9,12,20,23-25H2,1-8H3,(H,42,44)/q+1/b15-14+,19-13+,31-10?,43-11-.

What are the key properties of 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide?

3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide has a molecular weight of 696.89 g/mol, XLogP of 7.30, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-4-(dimethylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]-N-[4-[[2-ethylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluoro-5-methylphenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 171095435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).