4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

C27H18F2N12O6 — CID 167013635

IUPAC4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc2nnnn2n1
InChIInChI=1S/C27H18F2N12O6/c28-16-10-14(26(44)45)20(30-24(42)18-4-6-22-32-36-38-40(22)34-18)8-12(16)2-1-3-13-9-21(15(27(46)47)11-17(13)29)31-25(43)19-5-7-23-33-37-39-41(23)35-19/h4-11H,1-3H2,(H,30,42)(H,31,43)(H,44,45)(H,46,47)
InChIKeyXNIQILBZHYQAPP-UHFFFAOYSA-N
MW644.52 g/mol
LogP1.71
Rot. Bonds10

About 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid

4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (PubChem CID 167013635) has the molecular formula C27H18F2N12O6 and a molecular weight of 644.52 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
PubChem CID167013635
Molecular FormulaC27H18F2N12O6
Molecular Weight644.52 g/mol
Exact Mass644.14
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc2nnnn2n1
InChIInChI=1S/C27H18F2N12O6/c28-16-10-14(26(44)45)20(30-24(42)18-4-6-22-32-36-38-40(22)34-18)8-12(16)2-1-3-13-9-21(15(27(46)47)11-17(13)29)31-25(43)19-5-7-23-33-37-39-41(23)35-19/h4-11H,1-3H2,(H,30,42)(H,31,43)(H,44,45)(H,46,47)
InChIKeyXNIQILBZHYQAPP-UHFFFAOYSA-N
XLogP1.71
TPSA244.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid (CID 167013635) is 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is O=C(Nc1cc(CCCc2cc(NC(=O)c3ccc4nnnn4n3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc2nnnn2n1.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
The InChIKey is XNIQILBZHYQAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N12O6/c28-16-10-14(26(44)45)20(30-24(42)18-4-6-22-32-36-38-40(22)34-18)8-12(16)2-1-3-13-9-21(15(27(46)47)11-17(13)29)31-25(43)19-5-7-23-33-37-39-41(23)35-19/h4-11H,1-3H2,(H,30,42)(H,31,43)(H,44,45)(H,46,47).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid has a molecular weight of 644.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid is sourced from PubChem (CID 167013635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).