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

IUPAC1-[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
SMILESC/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
InChIInChI=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-
InChIKeyAULUNZGXNFBUQD-ZLJYSNSVSA-N
MW734.78 g/mol
LogP7.34
Rot. Bonds9

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 Name1-[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 CID137243940
Molecular FormulaC42H30N12O2
Molecular Weight734.78 g/mol
Exact Mass734.26
IUPAC Name1-[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
SMILESC/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
InChIInChI=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-
InChIKeyAULUNZGXNFBUQD-ZLJYSNSVSA-N
XLogP7.34
TPSA199.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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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).