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

C21H13BrF5N9 — CID 134608172

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

6-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608172) has the molecular formula C21H13BrF5N9 and a molecular weight of 566.29 g/mol. Its IUPAC name is 6-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-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-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 134608172
• Molecular Formula: C21H13BrF5N9
• Molecular Weight: 566.29 g/mol
• Exact Mass: 565.04
• IUPAC Name: 6-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC(c1cn(-c2ccc(F)cc2F)nn1)c1c(Br)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C21H13BrF5N9/c1-9(13-7-35(34-33-13)14-3-2-11(23)4-12(14)24)17-16(22)15(18-19(28)31-8-32-36(17)18)10-5-29-20(30-6-10)21(25,26)27/h2-9H,1H3,(H2,28,31,32)
• InChIKey: IUZREJCPDQZJGJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 112.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.29
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-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-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608172) is 6-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-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-(2,4-difluorophenyl)triazol-4-yl]ethyl]-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-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(c1cn(-c2ccc(F)cc2F)nn1)c1c(Br)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

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

The InChIKey is IUZREJCPDQZJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF5N9/c1-9(13-7-35(34-33-13)14-3-2-11(23)4-12(14)24)17-16(22)15(18-19(28)31-8-32-36(17)18)10-5-29-20(30-6-10)21(25,26)27/h2-9H,1H3,(H2,28,31,32).

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

6-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 566.29 g/mol, XLogP of 4.56, 4 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-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).