4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

C35H29FN10O9 — CID 167013228

IUPAC4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C35H29FN10O9/c1-53-28-15-21(35(51)52)26(40-33(48)24-5-7-31(44-42-24)46-11-9-38-19-46)17-29(28)55-13-3-2-12-54-27-16-25(20(34(49)50)14-22(27)36)39-32(47)23-4-6-30(43-41-23)45-10-8-37-18-45/h4-11,14-19H,2-3,12-13H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyZZACDZZSSYCJGN-UHFFFAOYSA-N
MW752.68 g/mol
LogP3.92
Rot. Bonds16

About 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 167013228) has the molecular formula C35H29FN10O9 and a molecular weight of 752.68 g/mol. Its IUPAC name is 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID167013228
Molecular FormulaC35H29FN10O9
Molecular Weight752.68 g/mol
Exact Mass752.21
IUPAC Name4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C35H29FN10O9/c1-53-28-15-21(35(51)52)26(40-33(48)24-5-7-31(44-42-24)46-11-9-38-19-46)17-29(28)55-13-3-2-12-54-27-16-25(20(34(49)50)14-22(27)36)39-32(47)23-4-6-30(43-41-23)45-10-8-37-18-45/h4-11,14-19H,2-3,12-13H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyZZACDZZSSYCJGN-UHFFFAOYSA-N
XLogP3.92
TPSA247.69 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.68
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 167013228) is 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1OCCCCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is ZZACDZZSSYCJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN10O9/c1-53-28-15-21(35(51)52)26(40-33(48)24-5-7-31(44-42-24)46-11-9-38-19-46)17-29(28)55-13-3-2-12-54-27-16-25(20(34(49)50)14-22(27)36)39-32(47)23-4-6-30(43-41-23)45-10-8-37-18-45/h4-11,14-19H,2-3,12-13H2,1H3,(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]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[4-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 752.68 g/mol, XLogP of 3.92, 16 rotatable bonds, 4 hydrogen bond donors, and 15 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]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 167013228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).