methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C35H29F2N11O6 — CID 169083601

IUPACmethyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(CN(C)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C35H29F2N11O6/c1-46(16-20-12-28(22(14-24(20)36)34(51)53-2)40-32(49)26-4-6-30(44-42-26)47-10-8-38-18-47)17-21-13-29(23(15-25(21)37)35(52)54-3)41-33(50)27-5-7-31(45-43-27)48-11-9-39-19-48/h4-15,18-19H,16-17H2,1-3H3,(H,40,49)(H,41,50)
InChIKeyCGDRJQNFMBTOHS-UHFFFAOYSA-N
MW737.68 g/mol
LogP3.63
Rot. Bonds12

About methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 169083601) has the molecular formula C35H29F2N11O6 and a molecular weight of 737.68 g/mol. Its IUPAC name is methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID169083601
Molecular FormulaC35H29F2N11O6
Molecular Weight737.68 g/mol
Exact Mass737.23
IUPAC Namemethyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(CN(C)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C35H29F2N11O6/c1-46(16-20-12-28(22(14-24(20)36)34(51)53-2)40-32(49)26-4-6-30(44-42-26)47-10-8-38-18-47)17-21-13-29(23(15-25(21)37)35(52)54-3)41-33(50)27-5-7-31(45-43-27)48-11-9-39-19-48/h4-15,18-19H,16-17H2,1-3H3,(H,40,49)(H,41,50)
InChIKeyCGDRJQNFMBTOHS-UHFFFAOYSA-N
XLogP3.63
TPSA201.24 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.68
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 169083601) is methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(F)c(CN(C)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is CGDRJQNFMBTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N11O6/c1-46(16-20-12-28(22(14-24(20)36)34(51)53-2)40-32(49)26-4-6-30(44-42-26)47-10-8-38-18-47)17-21-13-29(23(15-25(21)37)35(52)54-3)41-33(50)27-5-7-31(45-43-27)48-11-9-39-19-48/h4-15,18-19H,16-17H2,1-3H3,(H,40,49)(H,41,50).
What are the key properties of methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 737.68 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-[[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methyl-methylamino]methyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 169083601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).