tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate

C74H76Cl6F2N26O9 — CID 167661112

IUPACtert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)nnc1Cl.CCOC(=O)c1cc(CC)c(-n2ccnc2)nn1.CCOC(=O)c1nnc(-n2ccnc2)cc1CC.CCc1cc(-n2ccnc2)nnc1Cl.CCc1cc(C(=O)Nc2cc(F)c(F)cc2C(=O)OC)nnc1-n1ccnc1.CCc1cc(Cl)nnc1-n1ccnc1.Clc1ccc(Cl)nn1
InChIInChI=1S/C18H15F2N5O3.2C12H14N4O2.C10H13Cl2N3O2.2C9H9ClN4.C4H2Cl2N2/c1-3-10-6-15(23-24-16(10)25-5-4-21-9-25)17(26)22-14-8-13(20)12(19)7-11(14)18(27)28-2;1-3-9-7-10(16-6-5-13-8-16)14-15-11(9)12(17)18-4-2;1-3-9-7-10(12(17)18-4-2)14-15-11(9)16-6-5-13-8-16;1-10(2,3)17-9(16)13-5-6-4-7(11)14-15-8(6)12;1-2-7-5-8(12-13-9(7)10)14-4-3-11-6-14;1-2-7-5-8(10)12-13-9(7)14-4-3-11-6-14;5-3-1-2-4(6)8-7-3/h4-9H,3H2,1-2H3,(H,22,26);2*5-8H,3-4H2,1-2H3;4H,5H2,1-3H3,(H,13,16);2*3-6H,2H2,1H3;1-2H
InChIKeyRYYDMCXHRLXHLR-UHFFFAOYSA-N
MW1724.31 g/mol
LogP13.69
Rot. Bonds19

About tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate

tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate (PubChem CID 167661112) has the molecular formula C74H76Cl6F2N26O9 and a molecular weight of 1724.31 g/mol. Its IUPAC name is tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate.

Molecular Properties

Compound Nametert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate
PubChem CID167661112
Molecular FormulaC74H76Cl6F2N26O9
Molecular Weight1724.31 g/mol
Exact Mass1720.44
IUPAC Nametert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)nnc1Cl.CCOC(=O)c1cc(CC)c(-n2ccnc2)nn1.CCOC(=O)c1nnc(-n2ccnc2)cc1CC.CCc1cc(-n2ccnc2)nnc1Cl.CCc1cc(C(=O)Nc2cc(F)c(F)cc2C(=O)OC)nnc1-n1ccnc1.CCc1cc(Cl)nnc1-n1ccnc1.Clc1ccc(Cl)nn1
InChIInChI=1S/C18H15F2N5O3.2C12H14N4O2.C10H13Cl2N3O2.2C9H9ClN4.C4H2Cl2N2/c1-3-10-6-15(23-24-16(10)25-5-4-21-9-25)17(26)22-14-8-13(20)12(19)7-11(14)18(27)28-2;1-3-9-7-10(16-6-5-13-8-16)14-15-11(9)12(17)18-4-2;1-3-9-7-10(12(17)18-4-2)14-15-11(9)16-6-5-13-8-16;1-10(2,3)17-9(16)13-5-6-4-7(11)14-15-8(6)12;1-2-7-5-8(12-13-9(7)10)14-4-3-11-6-14;1-2-7-5-8(10)12-13-9(7)14-4-3-11-6-14;5-3-1-2-4(6)8-7-3/h4-9H,3H2,1-2H3,(H,22,26);2*5-8H,3-4H2,1-2H3;4H,5H2,1-3H3,(H,13,16);2*3-6H,2H2,1H3;1-2H
InChIKeyRYYDMCXHRLXHLR-UHFFFAOYSA-N
XLogP13.69
TPSA415.89 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms117
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001724.31
LogP ≤ 513.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate?
The IUPAC name of tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate (CID 167661112) is tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate.
What is the SMILES notation for tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate?
The canonical SMILES for tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate is CC(C)(C)OC(=O)NCc1cc(Cl)nnc1Cl.CCOC(=O)c1cc(CC)c(-n2ccnc2)nn1.CCOC(=O)c1nnc(-n2ccnc2)cc1CC.CCc1cc(-n2ccnc2)nnc1Cl.CCc1cc(C(=O)Nc2cc(F)c(F)cc2C(=O)OC)nnc1-n1ccnc1.CCc1cc(Cl)nnc1-n1ccnc1.Clc1ccc(Cl)nn1.
What is the InChIKey of tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate?
The InChIKey is RYYDMCXHRLXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3.2C12H14N4O2.C10H13Cl2N3O2.2C9H9ClN4.C4H2Cl2N2/c1-3-10-6-15(23-24-16(10)25-5-4-21-9-25)17(26)22-14-8-13(20)12(19)7-11(14)18(27)28-2;1-3-9-7-10(16-6-5-13-8-16)14-15-11(9)12(17)18-4-2;1-3-9-7-10(12(17)18-4-2)14-15-11(9)16-6-5-13-8-16;1-10(2,3)17-9(16)13-5-6-4-7(11)14-15-8(6)12;1-2-7-5-8(12-13-9(7)10)14-4-3-11-6-14;1-2-7-5-8(10)12-13-9(7)14-4-3-11-6-14;5-3-1-2-4(6)8-7-3/h4-9H,3H2,1-2H3,(H,22,26);2*5-8H,3-4H2,1-2H3;4H,5H2,1-3H3,(H,13,16);2*3-6H,2H2,1H3;1-2H.
What are the key properties of tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate?
tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate has a molecular weight of 1724.31 g/mol, XLogP of 13.69, 19 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,6-dichloropyridazin-4-yl)methyl]carbamate;3-chloro-4-ethyl-6-imidazol-1-ylpyridazine;6-chloro-4-ethyl-3-imidazol-1-ylpyridazine;3,6-dichloropyridazine;ethyl 4-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate;methyl 2-[(5-ethyl-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate is sourced from PubChem (CID 167661112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).