4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane

C29H31F2N7O6 — CID 162752166

About 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane

4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane (PubChem CID 162752166) has the molecular formula C29H31F2N7O6 and a molecular weight of 611.61 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane.

Molecular Properties

• Compound Name: 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane
• PubChem CID: 162752166
• Molecular Formula: C29H31F2N7O6
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane
• SMILES: CC.[H]/N=c1\ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)C(=C)C=C)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1NN
• InChI: InChI=1S/C27H25F2N7O6.C2H6/c1-3-13(2)24(37)32-21-9-14(18(28)11-16(21)26(39)40)5-4-6-15-10-22(17(27(41)42)12-19(15)29)33-25(38)20-7-8-23(30)36(34-20)35-31;1-2/h3,7-12,30,35H,1-2,4-6,31H2,(H,32,37)(H,33,38)(H,39,40)(H,41,42);1-2H3/b30-23+
• InChIKey: IZYAGCGSTAZLDF-LMRTZVMQSA-N
• XLogP: 3.59
• TPSA: 212.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane?

The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane (CID 162752166) is 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane.

What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane?

The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane is CC.[H]/N=c1\ccc(C(=O)Nc2cc(CCCc3cc(NC(=O)C(=C)C=C)c(C(=O)O)cc3F)c(F)cc2C(=O)O)nn1NN.

What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane?

The InChIKey is IZYAGCGSTAZLDF-LMRTZVMQSA-N. The full InChI is InChI=1S/C27H25F2N7O6.C2H6/c1-3-13(2)24(37)32-21-9-14(18(28)11-16(21)26(39)40)5-4-6-15-10-22(17(27(41)42)12-19(15)29)33-25(38)20-7-8-23(30)36(34-20)35-31;1-2/h3,7-12,30,35H,1-2,4-6,31H2,(H,32,37)(H,33,38)(H,39,40)(H,41,42);1-2H3/b30-23+;.

What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane?

4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane has a molecular weight of 611.61 g/mol, XLogP of 3.59, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-carboxy-2-fluoro-5-(2-methylidenebut-3-enoylamino)phenyl]propyl]-5-fluoro-2-[(1-hydrazinyl-6-iminopyridazine-3-carbonyl)amino]benzoic acid;ethane is sourced from PubChem (CID 162752166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).