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

C34H26F2N10O8 — CID 167013580

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCC(COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O8/c1-18(14-53-27-12-25(19(33(49)50)10-21(27)35)39-31(47)23-2-4-29(43-41-23)45-8-6-37-16-45)15-54-28-13-26(20(34(51)52)11-22(28)36)40-32(48)24-3-5-30(44-42-24)46-9-7-38-17-46/h2-13,16-18H,14-15H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyICHMSZNOVYNBSQ-UHFFFAOYSA-N
MW740.64 g/mol
LogP3.91
Rot. Bonds14

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013580) has the molecular formula C34H26F2N10O8 and a molecular weight of 740.64 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013580
Molecular FormulaC34H26F2N10O8
Molecular Weight740.64 g/mol
Exact Mass740.19
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCC(COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O8/c1-18(14-53-27-12-25(19(33(49)50)10-21(27)35)39-31(47)23-2-4-29(43-41-23)45-8-6-37-16-45)15-54-28-13-26(20(34(51)52)11-22(28)36)40-32(48)24-3-5-30(44-42-24)46-9-7-38-17-46/h2-13,16-18H,14-15H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyICHMSZNOVYNBSQ-UHFFFAOYSA-N
XLogP3.91
TPSA238.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.64
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013580) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CC(COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)COc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is ICHMSZNOVYNBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O8/c1-18(14-53-27-12-25(19(33(49)50)10-21(27)35)39-31(47)23-2-4-29(43-41-23)45-8-6-37-16-45)15-54-28-13-26(20(34(51)52)11-22(28)36)40-32(48)24-3-5-30(44-42-24)46-9-7-38-17-46/h2-13,16-18H,14-15H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 740.64 g/mol, XLogP of 3.91, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]-2-methylpropoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).