1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile

C₄₂H₃₀N₁₂O₂ — CID 137243940

About 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile

1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile (PubChem CID 137243940) has the molecular formula C₄₂H₃₀N₁₂O₂ and a molecular weight of 734.78 g/mol. Its IUPAC name is 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile
• PubChem CID: 137243940
• Molecular Formula: C₄₂H₃₀N₁₂O₂
• Molecular Weight: 734.78 g/mol
• Exact Mass: 734.26
• IUPAC Name: 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile
• SMILES: C/C(=N/O)c1cccc(-c2cc(C#N)c3cnn(-c4cccc(CC/C(=N/O)c5cccc(-c6cc(C#N)c7cn(-c8cccc(C)n8)nc7c6)n5)n4)c3c2)n1
• InChI: InChI=1S/C42H30N12O2/c1-25-7-3-13-41(46-25)53-24-33-30(22-44)17-27(19-39(33)50-53)35-11-6-12-37(49-35)38(52-56)16-15-31-8-4-14-42(47-31)54-40-20-28(18-29(21-43)32(40)23-45-54)36-10-5-9-34(48-36)26(2)51-55/h3-14,17-20,23-24,55-56H,15-16H2,1-2H3/b51-26-,52-38-
• InChIKey: AULUNZGXNFBUQD-ZLJYSNSVSA-N
• XLogP: 7.34
• TPSA: 199.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.78
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile?

The IUPAC name of 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile (CID 137243940) is 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile.

What is the SMILES notation for 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile?

The canonical SMILES for 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile is C/C(=N/O)c1cccc(-c2cc(C#N)c3cnn(-c4cccc(CC/C(=N/O)c5cccc(-c6cc(C#N)c7cn(-c8cccc(C)n8)nc7c6)n5)n4)c3c2)n1.

What is the InChIKey of 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile?

The InChIKey is AULUNZGXNFBUQD-ZLJYSNSVSA-N. The full InChI is InChI=1S/C42H30N12O2/c1-25-7-3-13-41(46-25)53-24-33-30(22-44)17-27(19-39(33)50-53)35-11-6-12-37(49-35)38(52-56)16-15-31-8-4-14-42(47-31)54-40-20-28(18-29(21-43)32(40)23-45-54)36-10-5-9-34(48-36)26(2)51-55/h3-14,17-20,23-24,55-56H,15-16H2,1-2H3/b51-26-,52-38-.

What are the key properties of 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile?

1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile has a molecular weight of 734.78 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3Z)-3-[6-[4-cyano-2-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]-3-hydroxyiminopropyl]-2-pyridinyl]-6-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]indazole-4-carbonitrile is sourced from PubChem (CID 137243940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137243940 — identifiers, structure, computed properties (public domain)

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