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

C34H26F2N10O8 — CID 167013598

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCC(CCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Oc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O8/c1-18(54-28-15-26(20(34(51)52)13-22(28)36)40-32(48)24-3-5-30(44-42-24)46-10-8-38-17-46)6-11-53-27-14-25(19(33(49)50)12-21(27)35)39-31(47)23-2-4-29(43-41-23)45-9-7-37-16-45/h2-5,7-10,12-18H,6,11H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyBGQFLRMWXSWJQF-UHFFFAOYSA-N
MW740.64 g/mol
LogP4.05
Rot. Bonds14

About 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013598) 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]butoxy]-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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013598
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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCC(CCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Oc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O8/c1-18(54-28-15-26(20(34(51)52)13-22(28)36)40-32(48)24-3-5-30(44-42-24)46-10-8-38-17-46)6-11-53-27-14-25(19(33(49)50)12-21(27)35)39-31(47)23-2-4-29(43-41-23)45-9-7-37-16-45/h2-5,7-10,12-18H,6,11H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyBGQFLRMWXSWJQF-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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]butoxy]-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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013598) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-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]butoxy]-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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CC(CCOc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Oc1cc(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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is BGQFLRMWXSWJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O8/c1-18(54-28-15-26(20(34(51)52)13-22(28)36)40-32(48)24-3-5-30(44-42-24)46-10-8-38-17-46)6-11-53-27-14-25(19(33(49)50)12-21(27)35)39-31(47)23-2-4-29(43-41-23)45-9-7-37-16-45/h2-5,7-10,12-18H,6,11H2,1H3,(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]butoxy]-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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 740.64 g/mol, XLogP of 4.05, 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]butoxy]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).