2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide

C21H16F2N6O2 — CID 155562940

IUPAC2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N/c4ccccc4C)c3F)cc12
InChIInChI=1S/C21H16F2N6O2/c1-11-5-3-4-6-15(11)26-27-16-8-7-14(22)17(18(16)23)20(30)25-12-9-13-19(24-10-12)28-29-21(13)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+
InChIKeyTUUAUXVQULWJPR-CYYJNZCTSA-N
MW422.40 g/mol
LogP5.22
Rot. Bonds5

About 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide

2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide (PubChem CID 155562940) has the molecular formula C21H16F2N6O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide
PubChem CID155562940
Molecular FormulaC21H16F2N6O2
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N/c4ccccc4C)c3F)cc12
InChIInChI=1S/C21H16F2N6O2/c1-11-5-3-4-6-15(11)26-27-16-8-7-14(22)17(18(16)23)20(30)25-12-9-13-19(24-10-12)28-29-21(13)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+
InChIKeyTUUAUXVQULWJPR-CYYJNZCTSA-N
XLogP5.22
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide (CID 155562940) is 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide is COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N/c4ccccc4C)c3F)cc12.
What is the InChIKey of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide?
The InChIKey is TUUAUXVQULWJPR-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H16F2N6O2/c1-11-5-3-4-6-15(11)26-27-16-8-7-14(22)17(18(16)23)20(30)25-12-9-13-19(24-10-12)28-29-21(13)31-2/h3-10H,1-2H3,(H,25,30)(H,24,28,29)/b27-26+.
What are the key properties of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide?
2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide has a molecular weight of 422.40 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-3-[(2-methylphenyl)diazenyl]benzamide is sourced from PubChem (CID 155562940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).