4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C29H19F2N11O6S — CID 162752373

IUPAC4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CSCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H19F2N11O6S/c30-18-9-16(28(45)46)22(33-26(43)20-1-3-24(36-35-20)41-6-5-32-13-41)7-14(18)11-49-12-15-8-23(17(29(47)48)10-19(15)31)34-27(44)21-2-4-25-37-39-40-42(25)38-21/h1-10,13H,11-12H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyROKMINNSKUCLFG-UHFFFAOYSA-N
MW687.61 g/mol
LogP3.11
Rot. Bonds11

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

4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752373) has the molecular formula C29H19F2N11O6S and a molecular weight of 687.61 g/mol. Its IUPAC name is 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID162752373
Molecular FormulaC29H19F2N11O6S
Molecular Weight687.61 g/mol
Exact Mass687.12
IUPAC Name4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CSCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H19F2N11O6S/c30-18-9-16(28(45)46)22(33-26(43)20-1-3-24(36-35-20)41-6-5-32-13-41)7-14(18)11-49-12-15-8-23(17(29(47)48)10-19(15)31)34-27(44)21-2-4-25-37-39-40-42(25)38-21/h1-10,13H,11-12H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyROKMINNSKUCLFG-UHFFFAOYSA-N
XLogP3.11
TPSA232.37 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.61
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752373) is 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CSCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is ROKMINNSKUCLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N11O6S/c30-18-9-16(28(45)46)22(33-26(43)20-1-3-24(36-35-20)41-6-5-32-13-41)7-14(18)11-49-12-15-8-23(17(29(47)48)10-19(15)31)34-27(44)21-2-4-25-37-39-40-42(25)38-21/h1-10,13H,11-12H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48).
What are the key properties of 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 687.61 g/mol, XLogP of 3.11, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).