5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid

C33H25FN14O4 — CID 167013270

IUPAC5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid
SMILESO=C(Nc1cc(CCCc2ccc(-c3nn[nH]n3)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H25FN14O4/c34-23-16-22(33(51)52)27(38-32(50)25-7-9-29(42-40-25)48-13-11-36-18-48)15-20(23)3-1-2-19-4-5-21(30-43-45-46-44-30)26(14-19)37-31(49)24-6-8-28(41-39-24)47-12-10-35-17-47/h4-18H,1-3H2,(H,37,49)(H,38,50)(H,51,52)(H,43,44,45,46)
InChIKeyQTXNMUBXIJXREA-UHFFFAOYSA-N
MW700.66 g/mol
LogP3.34
Rot. Bonds12

About 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid

5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid (PubChem CID 167013270) has the molecular formula C33H25FN14O4 and a molecular weight of 700.66 g/mol. Its IUPAC name is 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid
PubChem CID167013270
Molecular FormulaC33H25FN14O4
Molecular Weight700.66 g/mol
Exact Mass700.22
IUPAC Name5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid
SMILESO=C(Nc1cc(CCCc2ccc(-c3nn[nH]n3)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H25FN14O4/c34-23-16-22(33(51)52)27(38-32(50)25-7-9-29(42-40-25)48-13-11-36-18-48)15-20(23)3-1-2-19-4-5-21(30-43-45-46-44-30)26(14-19)37-31(49)24-6-8-28(41-39-24)47-12-10-35-17-47/h4-18H,1-3H2,(H,37,49)(H,38,50)(H,51,52)(H,43,44,45,46)
InChIKeyQTXNMUBXIJXREA-UHFFFAOYSA-N
XLogP3.34
TPSA237.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.66
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid (CID 167013270) is 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid is O=C(Nc1cc(CCCc2ccc(-c3nn[nH]n3)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid?
The InChIKey is QTXNMUBXIJXREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN14O4/c34-23-16-22(33(51)52)27(38-32(50)25-7-9-29(42-40-25)48-13-11-36-18-48)15-20(23)3-1-2-19-4-5-21(30-43-45-46-44-30)26(14-19)37-31(49)24-6-8-28(41-39-24)47-12-10-35-17-47/h4-18H,1-3H2,(H,37,49)(H,38,50)(H,51,52)(H,43,44,45,46).
What are the key properties of 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid?
5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid has a molecular weight of 700.66 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(2H-tetrazol-5-yl)phenyl]propyl]benzoic acid is sourced from PubChem (CID 167013270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).