4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

C30H22FN11O8 — CID 162752101

IUPAC4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCOc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F
InChIInChI=1S/C30H22FN11O8/c1-49-23-12-17(30(47)48)21(33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)10-15(23)6-9-50-24-13-22(16(29(45)46)11-18(24)31)34-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyZEYRRLFQLYVZQH-UHFFFAOYSA-N
MW683.57 g/mol
LogP2.17
Rot. Bonds12

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

4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 162752101) has the molecular formula C30H22FN11O8 and a molecular weight of 683.57 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID162752101
Molecular FormulaC30H22FN11O8
Molecular Weight683.57 g/mol
Exact Mass683.16
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCOc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F
InChIInChI=1S/C30H22FN11O8/c1-49-23-12-17(30(47)48)21(33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)10-15(23)6-9-50-24-13-22(16(29(45)46)11-18(24)31)34-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyZEYRRLFQLYVZQH-UHFFFAOYSA-N
XLogP2.17
TPSA250.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.57
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 162752101) is 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCOc1cc(NC(=O)c2ccc3nnnn3n2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is ZEYRRLFQLYVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN11O8/c1-49-23-12-17(30(47)48)21(33-27(43)19-2-4-25(36-35-19)41-8-7-32-14-41)10-15(23)6-9-50-24-13-22(16(29(45)46)11-18(24)31)34-28(44)20-3-5-26-37-39-40-42(26)38-20/h2-5,7-8,10-14H,6,9H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48).
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 683.57 g/mol, XLogP of 2.17, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 162752101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).