4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid

C34H26F2N10O6 — CID 162752247

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C34H26F2N10O6/c1-45-29(9-10-38-45)24-5-6-25(42-41-24)31(47)39-27-13-18(22(35)15-20(27)33(49)50)3-2-4-19-14-28(21(34(51)52)16-23(19)36)40-32(48)26-7-8-30(44-43-26)46-12-11-37-17-46/h5-17H,2-4H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyZFMHQYJKKNQXCI-UHFFFAOYSA-N
MW708.64 g/mol
LogP4.21
Rot. Bonds12

About 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 162752247) has the molecular formula C34H26F2N10O6 and a molecular weight of 708.64 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID162752247
Molecular FormulaC34H26F2N10O6
Molecular Weight708.64 g/mol
Exact Mass708.20
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESCn1nccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1
InChIInChI=1S/C34H26F2N10O6/c1-45-29(9-10-38-45)24-5-6-25(42-41-24)31(47)39-27-13-18(22(35)15-20(27)33(49)50)3-2-4-19-14-28(21(34(51)52)16-23(19)36)40-32(48)26-7-8-30(44-43-26)46-12-11-37-17-46/h5-17H,2-4H2,1H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)
InChIKeyZFMHQYJKKNQXCI-UHFFFAOYSA-N
XLogP4.21
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid with MolForge

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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]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 162752247) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-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]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid is Cn1nccc1-c1ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)c4ccc(-n5ccnc5)nn4)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is ZFMHQYJKKNQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O6/c1-45-29(9-10-38-45)24-5-6-25(42-41-24)31(47)39-27-13-18(22(35)15-20(27)33(49)50)3-2-4-19-14-28(21(34(51)52)16-23(19)36)40-32(48)26-7-8-30(44-43-26)46-12-11-37-17-46/h5-17H,2-4H2,1H3,(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]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 708.64 g/mol, XLogP of 4.21, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 162752247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).