7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H16F5N9 — CID 134608183

About 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608183) has the molecular formula C22H16F5N9 and a molecular weight of 501.42 g/mol. Its IUPAC name is 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 134608183
• Molecular Formula: C22H16F5N9
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CCC(c1cn(-c2ccc(F)c(F)c2)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C22H16F5N9/c1-2-13(17-9-35(34-33-17)12-3-4-15(23)16(24)5-12)18-6-14(19-20(28)31-10-32-36(18)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,13H,2H2,1H3,(H2,28,31,32)
• InChIKey: YJTGMSUQZMZDBE-UHFFFAOYSA-N
• XLogP: 4.19
• 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	501.42
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608183) is 7-[1-[1-(3,4-difluorophenyl)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 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(c1cn(-c2ccc(F)c(F)c2)nn1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

What is the InChIKey of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is YJTGMSUQZMZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N9/c1-2-13(17-9-35(34-33-17)12-3-4-15(23)16(24)5-12)18-6-14(19-20(28)31-10-32-36(18)19)11-7-29-21(30-8-11)22(25,26)27/h3-10,13H,2H2,1H3,(H2,28,31,32).

What are the key properties of 7-[1-[1-(3,4-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

7-[1-[1-(3,4-difluorophenyl)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 501.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[1-(3,4-difluorophenyl)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 134608183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).