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

C34H26F2N10O6 — CID 167013596

IUPAC4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCN(Cc1cc(NC(=O)c2ccc(-n3cccc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O6/c1-44(16-19-12-27(21(33(49)50)14-23(19)35)38-31(47)25-4-6-29(42-40-25)45-9-2-3-10-45)17-20-13-28(22(34(51)52)15-24(20)36)39-32(48)26-5-7-30(43-41-26)46-11-8-37-18-46/h2-15,18H,16-17H2,1H3,(H,38,47)(H,39,48)(H,49,50)(H,51,52)
InChIKeyAASRTROSMCZXHU-UHFFFAOYSA-N
MW708.64 g/mol
LogP4.05
Rot. Bonds12

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

4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013596) has the molecular formula C34H26F2N10O6 and a molecular weight of 708.64 g/mol. Its IUPAC name is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013596
Molecular FormulaC34H26F2N10O6
Molecular Weight708.64 g/mol
Exact Mass708.20
IUPAC Name4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCN(Cc1cc(NC(=O)c2ccc(-n3cccc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H26F2N10O6/c1-44(16-19-12-27(21(33(49)50)14-23(19)35)38-31(47)25-4-6-29(42-40-25)45-9-2-3-10-45)17-20-13-28(22(34(51)52)15-24(20)36)39-32(48)26-5-7-30(43-41-26)46-11-8-37-18-46/h2-15,18H,16-17H2,1H3,(H,38,47)(H,39,48)(H,49,50)(H,51,52)
InChIKeyAASRTROSMCZXHU-UHFFFAOYSA-N
XLogP4.05
TPSA210.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013596) is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CN(Cc1cc(NC(=O)c2ccc(-n3cccc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is AASRTROSMCZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O6/c1-44(16-19-12-27(21(33(49)50)14-23(19)35)38-31(47)25-4-6-29(42-40-25)45-9-2-3-10-45)17-20-13-28(22(34(51)52)15-24(20)36)39-32(48)26-5-7-30(43-41-26)46-11-8-37-18-46/h2-15,18H,16-17H2,1H3,(H,38,47)(H,39,48)(H,49,50)(H,51,52).
What are the key properties of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 708.64 g/mol, XLogP of 4.05, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).