4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

C29H22ClN11O7 — CID 162752250

About 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 162752250) has the molecular formula C29H22ClN11O7 and a molecular weight of 672.02 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• PubChem CID: 162752250
• Molecular Formula: C29H22ClN11O7
• Molecular Weight: 672.02 g/mol
• Exact Mass: 671.14
• IUPAC Name: 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
• SMILES: O=C(Nc1cc(CCOc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(Cl)cc1C(=O)O)C1=NN2NNN=C2C=C1
• InChI: InChI=1S/C29H22ClN11O7/c30-19-13-18(29(46)47)22(32-27(43)21-4-6-25-36-38-39-41(25)37-21)11-15(19)7-10-48-16-1-2-17(28(44)45)23(12-16)33-26(42)20-3-5-24(35-34-20)40-9-8-31-14-40/h1-6,8-9,11-14,38-39H,7,10H2,(H,32,43)(H,33,42)(H,44,45)(H,46,47)
• InChIKey: IUDHBEUYRCANSW-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 237.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.02
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The IUPAC name of 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 162752250) is 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

What is the SMILES notation for 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The canonical SMILES for 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(CCOc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(Cl)cc1C(=O)O)C1=NN2NNN=C2C=C1.

What is the InChIKey of 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

The InChIKey is IUDHBEUYRCANSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN11O7/c30-19-13-18(29(46)47)22(32-27(43)21-4-6-25-36-38-39-41(25)37-21)11-15(19)7-10-48-16-1-2-17(28(44)45)23(12-16)33-26(42)20-3-5-24(35-34-20)40-9-8-31-14-40/h1-6,8-9,11-14,38-39H,7,10H2,(H,32,43)(H,33,42)(H,44,45)(H,46,47).

What are the key properties of 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?

4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 672.02 g/mol, XLogP of 2.09, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 162752250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).