6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc

C28H35N7O6Zn — CID 175512483

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc (PubChem CID 175512483) has the molecular formula C28H35N7O6Zn and a molecular weight of 631.02 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc
• PubChem CID: 175512483
• Molecular Formula: C28H35N7O6Zn
• Molecular Weight: 631.02 g/mol
• Exact Mass: 629.19
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc
• SMILES: COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CCC(=O)CCCOC(C)(C)C)n1.[Zn]
• InChI: InChI=1S/C28H35N7O6.Zn/c1-28(2,3)41-14-6-7-18(36)12-13-35-16-29-25(34-35)19-8-5-9-20(24(19)40-4)30-21-15-22(31-26(37)17-10-11-17)32-33-23(21)27(38)39;/h5,8-9,15-17H,6-7,10-14H2,1-4H3,(H,38,39)(H2,30,31,32,37)
• InChIKey: CDDQQYWOLZFZFL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 170.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.02
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc (CID 175512483) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(=O)O)cccc1-c1ncn(CCC(=O)CCCOC(C)(C)C)n1.[Zn].

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc?

The InChIKey is CDDQQYWOLZFZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O6.Zn/c1-28(2,3)41-14-6-7-18(36)12-13-35-16-29-25(34-35)19-8-5-9-20(24(19)40-4)30-21-15-22(31-26(37)17-10-11-17)32-33-23(21)27(38)39;/h5,8-9,15-17H,6-7,10-14H2,1-4H3,(H,38,39)(H2,30,31,32,37);.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc?

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc has a molecular weight of 631.02 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc is sourced from PubChem (CID 175512483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).