5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid

C30H24FN11O8 — CID 167013407

IUPAC5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
SMILES[H]/N=N/n1nc(C(=O)Nc2cc(OC)c(CCOc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)cc2C(=O)O)cc/c1=N\[H]
InChIInChI=1S/C30H24FN11O8/c1-49-23-12-21(36-28(44)20-2-4-25(32)42(39-20)40-33)16(29(45)46)10-15(23)6-9-50-24-13-22(17(30(47)48)11-18(24)31)35-27(43)19-3-5-26(38-37-19)41-8-7-34-14-41/h2-5,7-8,10-14,32-33H,6,9H2,1H3,(H,35,43)(H,36,44)(H,45,46)(H,47,48)/b32-25+,40-33+
InChIKeyNBARIGWJWTXTKX-TWXDICQGSA-N
MW685.59 g/mol
LogP2.80
Rot. Bonds13

About 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid

5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid (PubChem CID 167013407) has the molecular formula C30H24FN11O8 and a molecular weight of 685.59 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
PubChem CID167013407
Molecular FormulaC30H24FN11O8
Molecular Weight685.59 g/mol
Exact Mass685.18
IUPAC Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
SMILES[H]/N=N/n1nc(C(=O)Nc2cc(OC)c(CCOc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)cc2C(=O)O)cc/c1=N\[H]
InChIInChI=1S/C30H24FN11O8/c1-49-23-12-21(36-28(44)20-2-4-25(32)42(39-20)40-33)16(29(45)46)10-15(23)6-9-50-24-13-22(17(30(47)48)11-18(24)31)35-27(43)19-3-5-26(38-37-19)41-8-7-34-14-41/h2-5,7-8,10-14,32-33H,6,9H2,1H3,(H,35,43)(H,36,44)(H,45,46)(H,47,48)/b32-25+,40-33+
InChIKeyNBARIGWJWTXTKX-TWXDICQGSA-N
XLogP2.80
TPSA272.74 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.59
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid (CID 167013407) is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid is [H]/N=N/n1nc(C(=O)Nc2cc(OC)c(CCOc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)cc2C(=O)O)cc/c1=N\[H].
What is the InChIKey of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
The InChIKey is NBARIGWJWTXTKX-TWXDICQGSA-N. The full InChI is InChI=1S/C30H24FN11O8/c1-49-23-12-21(36-28(44)20-2-4-25(32)42(39-20)40-33)16(29(45)46)10-15(23)6-9-50-24-13-22(17(30(47)48)11-18(24)31)35-27(43)19-3-5-26(38-37-19)41-8-7-34-14-41/h2-5,7-8,10-14,32-33H,6,9H2,1H3,(H,35,43)(H,36,44)(H,45,46)(H,47,48)/b32-25+,40-33+.
What are the key properties of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid?
5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid has a molecular weight of 685.59 g/mol, XLogP of 2.80, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 167013407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).