N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide

C21H20N6O6S — CID 169147238

About N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide

N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide (PubChem CID 169147238) has the molecular formula C21H20N6O6S and a molecular weight of 484.49 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
• PubChem CID: 169147238
• Molecular Formula: C21H20N6O6S
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.12
• IUPAC Name: N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide
• SMILES: Cn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2cnnc(OCC3(S(=O)(=O)NO)CC3)c21
• InChI: InChI=1S/C21H20N6O6S/c1-27-17-15(11-24-25-19(17)33-12-21(6-7-21)34(31,32)26-30)8-16(20(27)29)18(28)23-10-14-4-2-13(9-22)3-5-14/h2-5,8,11,26,30H,6-7,10,12H2,1H3,(H,23,28)
• InChIKey: CMYDAXMMGNEHGT-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 176.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The IUPAC name of N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide (CID 169147238) is N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The canonical SMILES for N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2cnnc(OCC3(S(=O)(=O)NO)CC3)c21.

What is the InChIKey of N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

The InChIKey is CMYDAXMMGNEHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O6S/c1-27-17-15(11-24-25-19(17)33-12-21(6-7-21)34(31,32)26-30)8-16(20(27)29)18(28)23-10-14-4-2-13(9-22)3-5-14/h2-5,8,11,26,30H,6-7,10,12H2,1H3,(H,23,28).

What are the key properties of N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide?

N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide has a molecular weight of 484.49 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyanophenyl)methyl]-8-[[1-(hydroxysulfamoyl)cyclopropyl]methoxy]-1-methyl-2-oxopyrido[2,3-d]pyridazine-3-carboxamide is sourced from PubChem (CID 169147238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).