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

C29H20FN11O7 — CID 167013268

IUPAC4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(OCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H20FN11O7/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/h1-6,8-9,11-14H,7,10H2,(H,32,43)(H,33,42)(H,44,45)(H,46,47)
InChIKeyOWZSJCHWYUGUPG-UHFFFAOYSA-N
MW653.55 g/mol
LogP2.16
Rot. Bonds11

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

4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013268) has the molecular formula C29H20FN11O7 and a molecular weight of 653.55 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013268
Molecular FormulaC29H20FN11O7
Molecular Weight653.55 g/mol
Exact Mass653.15
IUPAC Name4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(OCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H20FN11O7/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/h1-6,8-9,11-14H,7,10H2,(H,32,43)(H,33,42)(H,44,45)(H,46,47)
InChIKeyOWZSJCHWYUGUPG-UHFFFAOYSA-N
XLogP2.16
TPSA241.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.55
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[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-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013268) is 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[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-fluoro-2-(tetrazolo[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-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(OCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)ccc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is OWZSJCHWYUGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN11O7/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/h1-6,8-9,11-14H,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-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
4-[2-[4-carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 653.55 g/mol, XLogP of 2.16, 11 rotatable bonds, 4 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-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).