5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C34H26F2N10O6 — CID 167013357

IUPAC5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H26F2N10O6/c35-23-15-22(34(51)52)27(39-31(47)25-5-7-29(43-41-25)45-11-9-37-17-45)14-20(23)4-2-1-3-19-13-21(33(49)50)28(16-24(19)36)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46/h5-18H,1-4H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeySNGXOUYKTBEADB-UHFFFAOYSA-N
MW708.64 g/mol
LogP4.38
Rot. Bonds13

About 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013357) has the molecular formula C34H26F2N10O6 and a molecular weight of 708.64 g/mol. Its IUPAC name is 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013357
Molecular FormulaC34H26F2N10O6
Molecular Weight708.64 g/mol
Exact Mass708.20
IUPAC Name5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H26F2N10O6/c35-23-15-22(34(51)52)27(39-31(47)25-5-7-29(43-41-25)45-11-9-37-17-45)14-20(23)4-2-1-3-19-13-21(33(49)50)28(16-24(19)36)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46/h5-18H,1-4H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeySNGXOUYKTBEADB-UHFFFAOYSA-N
XLogP4.38
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013357) is 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is SNGXOUYKTBEADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O6/c35-23-15-22(34(51)52)27(39-31(47)25-5-7-29(43-41-25)45-11-9-37-17-45)14-20(23)4-2-1-3-19-13-21(33(49)50)28(16-24(19)36)40-32(48)26-6-8-30(44-42-26)46-12-10-38-18-46/h5-18H,1-4H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 708.64 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).