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

C29H19F2N11O7 — CID 167013203

IUPAC5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(OCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H19F2N11O7/c30-17-11-21(33-27(44)20-2-4-25-37-39-40-42(25)38-20)15(28(45)46)9-14(17)5-8-49-23-12-22(16(29(47)48)10-18(23)31)34-26(43)19-1-3-24(36-35-19)41-7-6-32-13-41/h1-4,6-7,9-13H,5,8H2,(H,33,44)(H,34,43)(H,45,46)(H,47,48)
InChIKeyDFNCECIWQMUPSD-UHFFFAOYSA-N
MW671.54 g/mol
LogP2.30
Rot. Bonds11

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

5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013203) has the molecular formula C29H19F2N11O7 and a molecular weight of 671.54 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013203
Molecular FormulaC29H19F2N11O7
Molecular Weight671.54 g/mol
Exact Mass671.14
IUPAC Name5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(OCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H19F2N11O7/c30-17-11-21(33-27(44)20-2-4-25-37-39-40-42(25)38-20)15(28(45)46)9-14(17)5-8-49-23-12-22(16(29(47)48)10-18(23)31)34-26(43)19-1-3-24(36-35-19)41-7-6-32-13-41/h1-4,6-7,9-13H,5,8H2,(H,33,44)(H,34,43)(H,45,46)(H,47,48)
InChIKeyDFNCECIWQMUPSD-UHFFFAOYSA-N
XLogP2.30
TPSA241.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.54
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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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]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013203) is 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(OCCc2cc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is DFNCECIWQMUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N11O7/c30-17-11-21(33-27(44)20-2-4-25-37-39-40-42(25)38-20)15(28(45)46)9-14(17)5-8-49-23-12-22(16(29(47)48)10-18(23)31)34-26(43)19-1-3-24(36-35-19)41-7-6-32-13-41/h1-4,6-7,9-13H,5,8H2,(H,33,44)(H,34,43)(H,45,46)(H,47,48).
What are the key properties of 5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 671.54 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).