2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C37H34F2N12O6 — CID 170379292

IUPAC2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESNCCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OCCN)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C37H34F2N12O6/c38-26-18-24(36(54)56-14-8-40)30(44-34(52)28-4-6-32(48-46-28)50-12-10-42-20-50)16-22(26)2-1-3-23-17-31(25(19-27(23)39)37(55)57-15-9-41)45-35(53)29-5-7-33(49-47-29)51-13-11-43-21-51/h4-7,10-13,16-21H,1-3,8-9,14-15,40-41H2,(H,44,52)(H,45,53)
InChIKeyMGLUBUCZESREKH-UHFFFAOYSA-N
MW780.75 g/mol
LogP2.83
Rot. Bonds16

About 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 170379292) has the molecular formula C37H34F2N12O6 and a molecular weight of 780.75 g/mol. Its IUPAC name is 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID170379292
Molecular FormulaC37H34F2N12O6
Molecular Weight780.75 g/mol
Exact Mass780.27
IUPAC Name2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESNCCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OCCN)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C37H34F2N12O6/c38-26-18-24(36(54)56-14-8-40)30(44-34(52)28-4-6-32(48-46-28)50-12-10-42-20-50)16-22(26)2-1-3-23-17-31(25(19-27(23)39)37(55)57-15-9-41)45-35(53)29-5-7-33(49-47-29)51-13-11-43-21-51/h4-7,10-13,16-21H,1-3,8-9,14-15,40-41H2,(H,44,52)(H,45,53)
InChIKeyMGLUBUCZESREKH-UHFFFAOYSA-N
XLogP2.83
TPSA250.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.75
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 170379292) is 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is NCCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OCCN)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is MGLUBUCZESREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N12O6/c38-26-18-24(36(54)56-14-8-40)30(44-34(52)28-4-6-32(48-46-28)50-12-10-42-20-50)16-22(26)2-1-3-23-17-31(25(19-27(23)39)37(55)57-15-9-41)45-35(53)29-5-7-33(49-47-29)51-13-11-43-21-51/h4-7,10-13,16-21H,1-3,8-9,14-15,40-41H2,(H,44,52)(H,45,53).
What are the key properties of 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 780.75 g/mol, XLogP of 2.83, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-[3-[4-(2-aminoethoxycarbonyl)-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 170379292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).