N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate

C103H81BrF13N37O16S — CID 159511480

IUPACN-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate
SMILESCCN(CC)CC(C)(C)NC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(OC)cnc1NC(=O)c1ccc(-n2ccnc2)nn1.Cn1ncc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc21.N#Cc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.O=C(Nc1ccc(Br)cc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(S(F)(F)(F)(F)F)cc12
InChIInChI=1S/C23H27F2N7O2.C17H10BrF6N5O2.C17H13N7O3.C16H10N6O3.C15H8F5N5O2S.C15H13N7O4/c1-5-31(6-2)13-23(3,4)28-21(33)15-11-16(24)17(25)12-19(15)27-22(34)18-7-8-20(30-29-18)32-10-9-26-14-32;18-9-1-2-11(10(7-9)15(31,16(19,20)21)17(22,23)24)26-14(30)12-3-4-13(28-27-12)29-6-5-25-8-29;1-23-14-7-13(11(17(26)27)6-10(14)8-19-23)20-16(25)12-2-3-15(22-21-12)24-5-4-18-9-24;17-8-10-1-2-11(16(24)25)13(7-10)19-15(23)12-3-4-14(21-20-12)22-6-5-18-9-22;16-28(17,18,19,20)9-1-2-11-10(7-9)15(26)27-14(22-11)12-3-4-13(24-23-12)25-6-5-21-8-25;1-25-11-7-17-13(12(18-11)15(24)26-2)19-14(23)9-3-4-10(21-20-9)22-6-5-16-8-22/h7-12,14H,5-6,13H2,1-4H3,(H,27,34)(H,28,33);1-8,31H,(H,26,30);2-9H,1H3,(H,20,25)(H,26,27);1-7,9H,(H,19,23)(H,24,25);1-8H;3-8H,1-2H3,(H,17,19,23)
InChIKeyMAQSTJDZUVKBJV-UHFFFAOYSA-N
MW2451.97 g/mol
LogP15.00
Rot. Bonds29

About N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate

N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate (PubChem CID 159511480) has the molecular formula C103H81BrF13N37O16S and a molecular weight of 2451.97 g/mol. Its IUPAC name is N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate.

Molecular Properties

Compound NameN-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate
PubChem CID159511480
Molecular FormulaC103H81BrF13N37O16S
Molecular Weight2451.97 g/mol
Exact Mass2449.54
IUPAC NameN-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate
SMILESCCN(CC)CC(C)(C)NC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(OC)cnc1NC(=O)c1ccc(-n2ccnc2)nn1.Cn1ncc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc21.N#Cc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.O=C(Nc1ccc(Br)cc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(S(F)(F)(F)(F)F)cc12
InChIInChI=1S/C23H27F2N7O2.C17H10BrF6N5O2.C17H13N7O3.C16H10N6O3.C15H8F5N5O2S.C15H13N7O4/c1-5-31(6-2)13-23(3,4)28-21(33)15-11-16(24)17(25)12-19(15)27-22(34)18-7-8-20(30-29-18)32-10-9-26-14-32;18-9-1-2-11(10(7-9)15(31,16(19,20)21)17(22,23)24)26-14(30)12-3-4-13(28-27-12)29-6-5-25-8-29;1-23-14-7-13(11(17(26)27)6-10(14)8-19-23)20-16(25)12-2-3-15(22-21-12)24-5-4-18-9-24;17-8-10-1-2-11(16(24)25)13(7-10)19-15(23)12-3-4-14(21-20-12)22-6-5-18-9-22;16-28(17,18,19,20)9-1-2-11-10(7-9)15(26)27-14(22-11)12-3-4-13(24-23-12)25-6-5-21-8-25;1-25-11-7-17-13(12(18-11)15(24)26-2)19-14(23)9-3-4-10(21-20-9)22-6-5-16-8-22/h7-12,14H,5-6,13H2,1-4H3,(H,27,34)(H,28,33);1-8,31H,(H,26,30);2-9H,1H3,(H,20,25)(H,26,27);1-7,9H,(H,19,23)(H,24,25);1-8H;3-8H,1-2H3,(H,17,19,23)
InChIKeyMAQSTJDZUVKBJV-UHFFFAOYSA-N
XLogP15.00
TPSA680.29 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds29
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002451.97
LogP ≤ 515.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Analyze N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]oxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate
CID 158962067
4-Hydroxybutyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate;methyl 6-bromo-5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethoxy)benzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylate
CID 160672978

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate?
The IUPAC name of N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate (CID 159511480) is N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate.
What is the SMILES notation for N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate?
The canonical SMILES for N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate is CCN(CC)CC(C)(C)NC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1nc(OC)cnc1NC(=O)c1ccc(-n2ccnc2)nn1.Cn1ncc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc21.N#Cc1ccc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)c1.O=C(Nc1ccc(Br)cc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(-n2ccnc2)nn1.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2ccc(S(F)(F)(F)(F)F)cc12.
What is the InChIKey of N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate?
The InChIKey is MAQSTJDZUVKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O2.C17H10BrF6N5O2.C17H13N7O3.C16H10N6O3.C15H8F5N5O2S.C15H13N7O4/c1-5-31(6-2)13-23(3,4)28-21(33)15-11-16(24)17(25)12-19(15)27-22(34)18-7-8-20(30-29-18)32-10-9-26-14-32;18-9-1-2-11(10(7-9)15(31,16(19,20)21)17(22,23)24)26-14(30)12-3-4-13(28-27-12)29-6-5-25-8-29;1-23-14-7-13(11(17(26)27)6-10(14)8-19-23)20-16(25)12-2-3-15(22-21-12)24-5-4-18-9-24;17-8-10-1-2-11(16(24)25)13(7-10)19-15(23)12-3-4-14(21-20-12)22-6-5-18-9-22;16-28(17,18,19,20)9-1-2-11-10(7-9)15(26)27-14(22-11)12-3-4-13(24-23-12)25-6-5-21-8-25;1-25-11-7-17-13(12(18-11)15(24)26-2)19-14(23)9-3-4-10(21-20-9)22-6-5-16-8-22/h7-12,14H,5-6,13H2,1-4H3,(H,27,34)(H,28,33);1-8,31H,(H,26,30);2-9H,1H3,(H,20,25)(H,26,27);1-7,9H,(H,19,23)(H,24,25);1-8H;3-8H,1-2H3,(H,17,19,23).
What are the key properties of N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate?
N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate has a molecular weight of 2451.97 g/mol, XLogP of 15.00, 29 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;N-[2-[[1-(diethylamino)-2-methylpropan-2-yl]carbamoyl]-4,5-difluorophenyl]-6-imidazol-1-ylpyridazine-3-carboxamide;6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1-methylindazole-5-carboxylic acid;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(pentafluoro-λ6-sulfanyl)-3,1-benzoxazin-4-one;methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxypyrazine-2-carboxylate is sourced from PubChem (CID 159511480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).