6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H16BrF4N9 — CID 134608198

About 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608198) has the molecular formula C22H16BrF4N9 and a molecular weight of 562.33 g/mol. Its IUPAC name is 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 134608198
• Molecular Formula: C22H16BrF4N9
• Molecular Weight: 562.33 g/mol
• Exact Mass: 561.06
• IUPAC Name: 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CCC(c1cn(-c2ccccc2F)nn1)c1c(Br)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C22H16BrF4N9/c1-2-12(14-9-35(34-33-14)15-6-4-3-5-13(15)24)18-17(23)16(19-20(28)31-10-32-36(18)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,12H,2H2,1H3,(H2,28,31,32)
• InChIKey: PIIQKOUHCJOWGK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 112.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.33
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608198) is 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(c1cn(-c2ccccc2F)nn1)c1c(Br)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

What is the InChIKey of 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is PIIQKOUHCJOWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF4N9/c1-2-12(14-9-35(34-33-14)15-6-4-3-5-13(15)24)18-17(23)16(19-20(28)31-10-32-36(18)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,12H,2H2,1H3,(H2,28,31,32).

What are the key properties of 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 562.33 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).