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

C34H26F2N10O7 — CID 167013250

IUPACmethyl 5-fluoro-4-[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(COCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H26F2N10O7/c1-51-33(49)21-13-23(35)19(11-27(21)39-31(47)25-3-5-29(43-41-25)45-9-7-37-17-45)15-53-16-20-12-28(22(14-24(20)36)34(50)52-2)40-32(48)26-4-6-30(44-42-26)46-10-8-38-18-46/h3-14,17-18H,15-16H2,1-2H3,(H,39,47)(H,40,48)
InChIKeyZTDPAJSPKTVYTG-UHFFFAOYSA-N
MW724.64 g/mol
LogP3.71
Rot. Bonds12

About methyl 5-fluoro-4-[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methoxymethyl]-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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167013250) has the molecular formula C34H26F2N10O7 and a molecular weight of 724.64 g/mol. Its IUPAC name is methyl 5-fluoro-4-[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methoxymethyl]-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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID167013250
Molecular FormulaC34H26F2N10O7
Molecular Weight724.64 g/mol
Exact Mass724.20
IUPAC Namemethyl 5-fluoro-4-[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(F)c(COCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H26F2N10O7/c1-51-33(49)21-13-23(35)19(11-27(21)39-31(47)25-3-5-29(43-41-25)45-9-7-37-17-45)15-53-16-20-12-28(22(14-24(20)36)34(50)52-2)40-32(48)26-4-6-30(44-42-26)46-10-8-38-18-46/h3-14,17-18H,15-16H2,1-2H3,(H,39,47)(H,40,48)
InChIKeyZTDPAJSPKTVYTG-UHFFFAOYSA-N
XLogP3.71
TPSA207.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.64
LogP ≤ 53.71
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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

SR-717 free acid
CID 139434659
Ethyl 4-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 44449859
US10214537, Example 786
CID 130362976
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 162752047
5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
CID 162752123
5-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 162752156
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-Fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 162752337
4-[[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752373
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752383
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389

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]methoxymethyl]-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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 167013250) is methyl 5-fluoro-4-[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methoxymethyl]-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]methoxymethyl]-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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cc(F)c(COCc2cc(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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is ZTDPAJSPKTVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N10O7/c1-51-33(49)21-13-23(35)19(11-27(21)39-31(47)25-3-5-29(43-41-25)45-9-7-37-17-45)15-53-16-20-12-28(22(14-24(20)36)34(50)52-2)40-32(48)26-4-6-30(44-42-26)46-10-8-38-18-46/h3-14,17-18H,15-16H2,1-2H3,(H,39,47)(H,40,48).
What are the key properties of methyl 5-fluoro-4-[[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]methoxymethyl]-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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 724.64 g/mol, XLogP of 3.71, 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]methoxymethyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).