4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid

C26H20F2N12O7 — CID 167013247

IUPAC4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)C3=NN4NNN=C4C=C3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)C1=NN2NNN=C2C=C1
InChIInChI=1S/C26H20F2N12O7/c27-14-8-12(25(43)44)18(29-23(41)16-1-3-21-31-35-37-39(21)33-16)7-11(14)5-6-47-20-10-19(13(26(45)46)9-15(20)28)30-24(42)17-2-4-22-32-36-38-40(22)34-17/h1-4,7-10,35-38H,5-6H2,(H,29,41)(H,30,42)(H,43,44)(H,45,46)
InChIKeyJEUAOWFKWLSVAK-UHFFFAOYSA-N
MW650.52 g/mol
LogP-0.01
Rot. Bonds10

About 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid

4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid (PubChem CID 167013247) has the molecular formula C26H20F2N12O7 and a molecular weight of 650.52 g/mol. Its IUPAC name is 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid
PubChem CID167013247
Molecular FormulaC26H20F2N12O7
Molecular Weight650.52 g/mol
Exact Mass650.15
IUPAC Name4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)C3=NN4NNN=C4C=C3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)C1=NN2NNN=C2C=C1
InChIInChI=1S/C26H20F2N12O7/c27-14-8-12(25(43)44)18(29-23(41)16-1-3-21-31-35-37-39(21)33-16)7-11(14)5-6-47-20-10-19(13(26(45)46)9-15(20)28)30-24(42)17-2-4-22-32-36-38-40(22)34-17/h1-4,7-10,35-38H,5-6H2,(H,29,41)(H,30,42)(H,43,44)(H,45,46)
InChIKeyJEUAOWFKWLSVAK-UHFFFAOYSA-N
XLogP-0.01
TPSA246.07 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.52
LogP ≤ 5-0.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid with MolForge

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Related Compounds

4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752185
5-[4-[3-carboxy-4-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013385
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
4-[3-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-methoxybenzoic acid
CID 162752197
4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013378
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752361
lithium;4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;hydride
CID 174144729
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752184
4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid
CID 167013275
4-[3-[4-carboxy-3-[(3-methyl-2H-tetrazolo[1,5-b]pyridazine-6-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752191
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 55129854

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid?
The IUPAC name of 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid (CID 167013247) is 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid is O=C(Nc1cc(CCOc2cc(NC(=O)C3=NN4NNN=C4C=C3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)C1=NN2NNN=C2C=C1.
What is the InChIKey of 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid?
The InChIKey is JEUAOWFKWLSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N12O7/c27-14-8-12(25(43)44)18(29-23(41)16-1-3-21-31-35-37-39(21)33-16)7-11(14)5-6-47-20-10-19(13(26(45)46)9-15(20)28)30-24(42)17-2-4-22-32-36-38-40(22)34-17/h1-4,7-10,35-38H,5-6H2,(H,29,41)(H,30,42)(H,43,44)(H,45,46).
What are the key properties of 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid?
4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid has a molecular weight of 650.52 g/mol, XLogP of -0.01, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid is sourced from PubChem (CID 167013247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).