2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

C96H57BrF22N20O2S2 — CID 159103906

About 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 159103906) has the molecular formula C96H57BrF22N20O2S2 and a molecular weight of 2084.64 g/mol. Its IUPAC name is 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
• PubChem CID: 159103906
• Molecular Formula: C96H57BrF22N20O2S2
• Molecular Weight: 2084.64 g/mol
• Exact Mass: 2082.32
• IUPAC Name: 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
• SMILES: COc1ccc(-c2nnc(Cn3ccc4cc(-c5ccccc5F)nc-4n3)s2)c(C(F)(F)F)c1.COc1ccc(-c2nnc(Cn3cnc4c(Br)c(-c5ccccc5F)nc-4c3)s2)c(C(F)(F)F)c1.Fc1ccccc1-c1cc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)nc-2n1.Fc1ccccc1-c1cc2ncn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
• InChI: InChI=1S/2C25H14F7N5.C23H14BrF4N5OS.C23H15F4N5OS/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32;26-20-4-2-1-3-18(20)22-11-14-9-10-37(36-23(14)33-22)13-16-6-8-21(35-34-16)17-7-5-15(24(27,28)29)12-19(17)25(30,31)32;1-34-12-6-7-13(15(8-12)23(26,27)28)22-32-31-18(35-22)10-33-9-17-21(29-11-33)19(24)20(30-17)14-4-2-3-5-16(14)25;1-33-14-6-7-15(17(11-14)23(25,26)27)22-30-29-20(34-22)12-32-9-8-13-10-19(28-21(13)31-32)16-4-2-3-5-18(16)24/h1-10,12-13H,11H2;1-12H,13H2;2-9,11H,10H2,1H3;2-11H,12H2,1H3
• InChIKey: KDQDSIJUXLRSCZ-UHFFFAOYSA-N
• XLogP: 25.79
• TPSA: 244.42 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.64
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?

The IUPAC name of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 159103906) is 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is COc1ccc(-c2nnc(Cn3ccc4cc(-c5ccccc5F)nc-4n3)s2)c(C(F)(F)F)c1.COc1ccc(-c2nnc(Cn3cnc4c(Br)c(-c5ccccc5F)nc-4c3)s2)c(C(F)(F)F)c1.Fc1ccccc1-c1cc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)nc-2n1.Fc1ccccc1-c1cc2ncn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1.

What is the InChIKey of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?

The InChIKey is KDQDSIJUXLRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H14F7N5.C23H14BrF4N5OS.C23H15F4N5OS/c26-19-4-2-1-3-17(19)21-10-22-23(34-21)12-37(13-33-22)11-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)9-18(16)25(30,31)32;26-20-4-2-1-3-18(20)22-11-14-9-10-37(36-23(14)33-22)13-16-6-8-21(35-34-16)17-7-5-15(24(27,28)29)12-19(17)25(30,31)32;1-34-12-6-7-13(15(8-12)23(26,27)28)22-32-31-18(35-22)10-33-9-17-21(29-11-33)19(24)20(30-17)14-4-2-3-5-16(14)25;1-33-14-6-7-15(17(11-14)23(25,26)27)22-30-29-20(34-22)12-32-9-8-13-10-19(28-21(13)31-32)16-4-2-3-5-18(16)24/h1-10,12-13H,11H2;1-12H,13H2;2-9,11H,10H2,1H3;2-11H,12H2,1H3.

What are the key properties of 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?

2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 2084.64 g/mol, XLogP of 25.79, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazine;3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidine;2-[[7-bromo-6-(2-fluorophenyl)pyrrolo[3,2-d]pyrimidin-3-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole;2-[[6-(2-fluorophenyl)pyrrolo[2,3-c]pyridazin-2-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 159103906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).