3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine

C73H53F19N20O4 — CID 160958206

About 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine

3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine (PubChem CID 160958206) has the molecular formula C73H53F19N20O4 and a molecular weight of 1635.32 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
• PubChem CID: 160958206
• Molecular Formula: C73H53F19N20O4
• Molecular Weight: 1635.32 g/mol
• Exact Mass: 1634.43
• IUPAC Name: 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
• SMILES: CC(F)(F)c1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)cn12.CC(F)(F)c1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)cn12.CC(F)c1nnc2cnc(-c3ccc(C(C)(C)C#N)cc3)cn12.Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(C)(F)F)n2n1.FC(F)(F)Oc1ccc(-c2cnc3nccn3c2)cc1
• InChI: InChI=1S/C17H16FN5.C15H11F5N4O.2C14H9F5N4O.C13H8F3N3O/c1-11(18)16-22-21-15-8-20-14(9-23(15)16)12-4-6-13(7-5-12)17(2,3)10-19;1-8-3-4-9(25-15(18,19)20)7-10(8)11-5-6-12-21-22-13(14(2,16)17)24(12)23-11;2*1-13(15,16)11-21-22-12-20-6-9(7-23(11)12)8-2-4-10(5-3-8)24-14(17,18)19;14-13(15,16)20-11-3-1-9(2-4-11)10-7-18-12-17-5-6-19(12)8-10/h4-9,11H,1-3H3;3-7H,1-2H3;2*2-7H,1H3;1-8H
• InChIKey: SWRFFTARFRQLLS-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 263.22 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.32
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine?

The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine (CID 160958206) is 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine?

The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine is CC(F)(F)c1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)cn12.CC(F)(F)c1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)cn12.CC(F)c1nnc2cnc(-c3ccc(C(C)(C)C#N)cc3)cn12.Cc1ccc(OC(F)(F)F)cc1-c1ccc2nnc(C(C)(F)F)n2n1.FC(F)(F)Oc1ccc(-c2cnc3nccn3c2)cc1.

What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine?

The InChIKey is SWRFFTARFRQLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5.C15H11F5N4O.2C14H9F5N4O.C13H8F3N3O/c1-11(18)16-22-21-15-8-20-14(9-23(15)16)12-4-6-13(7-5-12)17(2,3)10-19;1-8-3-4-9(25-15(18,19)20)7-10(8)11-5-6-12-21-22-13(14(2,16)17)24(12)23-11;2*1-13(15,16)11-21-22-12-20-6-9(7-23(11)12)8-2-4-10(5-3-8)24-14(17,18)19;14-13(15,16)20-11-3-1-9(2-4-11)10-7-18-12-17-5-6-19(12)8-10/h4-9,11H,1-3H3;3-7H,1-2H3;2*2-7H,1H3;1-8H.

What are the key properties of 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine?

3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine has a molecular weight of 1635.32 g/mol, XLogP of 18.63, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine);2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 160958206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).