5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid

C32H22ClFN10O7 — CID 167013638

IUPAC5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESO=C(Nc1cc(OCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)nc2Cl)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIInChI=1S/C32H22ClFN10O7/c33-28-17(13-23(27(38-28)32(49)50)37-30(46)21-4-6-26(42-40-21)44-11-8-35-16-44)7-12-51-24-15-22(18(31(47)48)14-19(24)34)36-29(45)20-3-5-25(41-39-20)43-9-1-2-10-43/h1-6,8-11,13-16H,7,12H2,(H,36,45)(H,37,46)(H,47,48)(H,49,50)
InChIKeyHIMHUYOMKOYGSJ-UHFFFAOYSA-N
MW713.04 g/mol
LogP3.95
Rot. Bonds12

About 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid

5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (PubChem CID 167013638) has the molecular formula C32H22ClFN10O7 and a molecular weight of 713.04 g/mol. Its IUPAC name is 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
PubChem CID167013638
Molecular FormulaC32H22ClFN10O7
Molecular Weight713.04 g/mol
Exact Mass712.13
IUPAC Name5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESO=C(Nc1cc(OCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)nc2Cl)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIInChI=1S/C32H22ClFN10O7/c33-28-17(13-23(27(38-28)32(49)50)37-30(46)21-4-6-26(42-40-21)44-11-8-35-16-44)7-12-51-24-15-22(18(31(47)48)14-19(24)34)36-29(45)20-3-5-25(41-39-20)43-9-1-2-10-43/h1-6,8-11,13-16H,7,12H2,(H,36,45)(H,37,46)(H,47,48)(H,49,50)
InChIKeyHIMHUYOMKOYGSJ-UHFFFAOYSA-N
XLogP3.95
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.04
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (CID 167013638) is 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is O=C(Nc1cc(OCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)nc2Cl)c(F)cc1C(=O)O)c1ccc(-n2cccc2)nn1.
What is the InChIKey of 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The InChIKey is HIMHUYOMKOYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClFN10O7/c33-28-17(13-23(27(38-28)32(49)50)37-30(46)21-4-6-26(42-40-21)44-11-8-35-16-44)7-12-51-24-15-22(18(31(47)48)14-19(24)34)36-29(45)20-3-5-25(41-39-20)43-9-1-2-10-43/h1-6,8-11,13-16H,7,12H2,(H,36,45)(H,37,46)(H,47,48)(H,49,50).
What are the key properties of 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid has a molecular weight of 713.04 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carboxy-2-fluoro-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167013638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).