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

C30H23FN12O8 — CID 167013229

IUPAC5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESO=C(Nc1cc(OCCCCOc2cnc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(F)cc1C(=O)O)c1ccc2nnnn2n1
InChIInChI=1S/C30H23FN12O8/c31-18-12-17(29(46)47)21(34-28(45)20-4-6-25-38-40-41-43(25)39-20)13-23(18)51-10-2-1-9-50-16-11-22(26(30(48)49)33-14-16)35-27(44)19-3-5-24(37-36-19)42-8-7-32-15-42/h3-8,11-15H,1-2,9-10H2,(H,34,45)(H,35,44)(H,46,47)(H,48,49)
InChIKeySWZIUSMYWMSGSV-UHFFFAOYSA-N
MW698.59 g/mol
LogP2.17
Rot. Bonds14

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

5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (PubChem CID 167013229) has the molecular formula C30H23FN12O8 and a molecular weight of 698.59 g/mol. Its IUPAC name is 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
PubChem CID167013229
Molecular FormulaC30H23FN12O8
Molecular Weight698.59 g/mol
Exact Mass698.17
IUPAC Name5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESO=C(Nc1cc(OCCCCOc2cnc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(F)cc1C(=O)O)c1ccc2nnnn2n1
InChIInChI=1S/C30H23FN12O8/c31-18-12-17(29(46)47)21(34-28(45)20-4-6-25-38-40-41-43(25)39-20)13-23(18)51-10-2-1-9-50-16-11-22(26(30(48)49)33-14-16)35-27(44)19-3-5-24(37-36-19)42-8-7-32-15-42/h3-8,11-15H,1-2,9-10H2,(H,34,45)(H,35,44)(H,46,47)(H,48,49)
InChIKeySWZIUSMYWMSGSV-UHFFFAOYSA-N
XLogP2.17
TPSA263.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.59
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (CID 167013229) is 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is O=C(Nc1cc(OCCCCOc2cnc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(F)cc1C(=O)O)c1ccc2nnnn2n1.
What is the InChIKey of 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The InChIKey is SWZIUSMYWMSGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN12O8/c31-18-12-17(29(46)47)21(34-28(45)20-4-6-25-38-40-41-43(25)39-20)13-23(18)51-10-2-1-9-50-16-11-22(26(30(48)49)33-14-16)35-27(44)19-3-5-24(37-36-19)42-8-7-32-15-42/h3-8,11-15H,1-2,9-10H2,(H,34,45)(H,35,44)(H,46,47)(H,48,49).
What are the key properties of 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid has a molecular weight of 698.59 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]butoxy]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167013229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).