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

C35H27F2N9O6 — CID 167013436

IUPAC4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIInChI=1S/C35H27F2N9O6/c36-24-17-22(34(49)50)28(39-32(47)26-7-9-30(43-41-26)45-12-3-4-13-45)15-20(24)5-1-2-6-21-16-29(23(35(51)52)18-25(21)37)40-33(48)27-8-10-31(44-42-27)46-14-11-38-19-46/h3-4,7-19H,1-2,5-6H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyHRMTZGPUSGLNTM-UHFFFAOYSA-N
MW707.65 g/mol
LogP4.99
Rot. Bonds13

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

4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013436) has the molecular formula C35H27F2N9O6 and a molecular weight of 707.65 g/mol. Its IUPAC name is 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013436
Molecular FormulaC35H27F2N9O6
Molecular Weight707.65 g/mol
Exact Mass707.21
IUPAC Name4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIInChI=1S/C35H27F2N9O6/c36-24-17-22(34(49)50)28(39-32(47)26-7-9-30(43-41-26)45-12-3-4-13-45)15-20(24)5-1-2-6-21-16-29(23(35(51)52)18-25(21)37)40-33(48)27-8-10-31(44-42-27)46-14-11-38-19-46/h3-4,7-19H,1-2,5-6H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyHRMTZGPUSGLNTM-UHFFFAOYSA-N
XLogP4.99
TPSA207.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013436) is 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is HRMTZGPUSGLNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2N9O6/c36-24-17-22(34(49)50)28(39-32(47)26-7-9-30(43-41-26)45-12-3-4-13-45)15-20(24)5-1-2-6-21-16-29(23(35(51)52)18-25(21)37)40-33(48)27-8-10-31(44-42-27)46-14-11-38-19-46/h3-4,7-19H,1-2,5-6H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 707.65 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).