2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate

C48H34F6N12O11 — CID 167647213

IUPAC2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)Nc1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-c2cccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(CC#N)nn1
InChIInChI=1S/C18H12F2N4O3.C15H12F2N4O5.C15H10F2N4O3/c1-27-18(26)11-7-12(19)13(20)8-16(11)22-17(25)15-5-4-14(23-24-15)10-3-2-6-21-9-10;1-2-26-15(25)19-12-4-3-10(20-21-12)13(22)18-11-6-9(17)8(16)5-7(11)14(23)24;1-24-15(23)9-6-10(16)11(17)7-13(9)19-14(22)12-3-2-8(4-5-18)20-21-12/h2-9H,1H3,(H,22,25);3-6H,2H2,1H3,(H,18,22)(H,23,24)(H,19,21,25);2-3,6-7H,4H2,1H3,(H,19,22)
InChIKeyQBAQVRZDCGVETH-UHFFFAOYSA-N
MW1068.86 g/mol
LogP6.99
Rot. Bonds13

About 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate

2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167647213) has the molecular formula C48H34F6N12O11 and a molecular weight of 1068.86 g/mol. Its IUPAC name is 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID167647213
Molecular FormulaC48H34F6N12O11
Molecular Weight1068.86 g/mol
Exact Mass1068.24
IUPAC Name2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)Nc1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-c2cccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(CC#N)nn1
InChIInChI=1S/C18H12F2N4O3.C15H12F2N4O5.C15H10F2N4O3/c1-27-18(26)11-7-12(19)13(20)8-16(11)22-17(25)15-5-4-14(23-24-15)10-3-2-6-21-9-10;1-2-26-15(25)19-12-4-3-10(20-21-12)13(22)18-11-6-9(17)8(16)5-7(11)14(23)24;1-24-15(23)9-6-10(16)11(17)7-13(9)19-14(22)12-3-2-8(4-5-18)20-21-12/h2-9H,1H3,(H,22,25);3-6H,2H2,1H3,(H,18,22)(H,23,24)(H,19,21,25);2-3,6-7H,4H2,1H3,(H,19,22)
InChIKeyQBAQVRZDCGVETH-UHFFFAOYSA-N
XLogP6.99
TPSA329.55 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.86
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate
CID 46317415
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
ethyl 4,5-difluoro-2-[[4-(pyridin-3-ylcarbamoylamino)benzoyl]amino]benzoate
CID 70102690
N-(2-fluorophenyl)-6-phenylpyridazine-3-carboxamide
CID 113200620
6-(pyridin-3-ylmethylamino)-N-(2,3,4-trifluorophenyl)pyridazine-3-carboxamide
CID 109121081
N-(4-ethylphenyl)-6-phenylpyridazine-3-carboxamide
CID 113200612
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
4-[3-[4-carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-(methylamino)benzoic acid
CID 162752204
N-(2,4-difluorophenyl)-6-(pyridin-3-ylmethylamino)pyridazine-3-carboxamide
CID 109121063
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
methyl 2-(2-methoxyethoxycarbonylamino)-6-(4-pyridin-3-ylphenyl)pyridine-4-carboxylate
CID 70853198

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate (CID 167647213) is 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate is CCOC(=O)Nc1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-c2cccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(CC#N)nn1.
What is the InChIKey of 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is QBAQVRZDCGVETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O3.C15H12F2N4O5.C15H10F2N4O3/c1-27-18(26)11-7-12(19)13(20)8-16(11)22-17(25)15-5-4-14(23-24-15)10-3-2-6-21-9-10;1-2-26-15(25)19-12-4-3-10(20-21-12)13(22)18-11-6-9(17)8(16)5-7(11)14(23)24;1-24-15(23)9-6-10(16)11(17)7-13(9)19-14(22)12-3-2-8(4-5-18)20-21-12/h2-9H,1H3,(H,22,25);3-6H,2H2,1H3,(H,18,22)(H,23,24)(H,19,21,25);2-3,6-7H,4H2,1H3,(H,19,22).
What are the key properties of 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate?
2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1068.86 g/mol, XLogP of 6.99, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(ethoxycarbonylamino)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoic acid;methyl 2-[[6-(cyanomethyl)pyridazine-3-carbonyl]amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-pyridin-3-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167647213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).