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

C23H16BrF5N8 — CID 134608228

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

6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608228) has the molecular formula C23H16BrF5N8 and a molecular weight of 579.33 g/mol. Its IUPAC name is 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 134608228
• Molecular Formula: C23H16BrF5N8
• Molecular Weight: 579.33 g/mol
• Exact Mass: 578.06
• IUPAC Name: 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CCC(c1cnn(-c2ccc(F)cc2F)c1)c1c(Br)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C23H16BrF5N8/c1-2-14(12-8-34-36(9-12)16-4-3-13(25)5-15(16)26)19-18(24)17(20-21(30)33-10-35-37(19)20)11-6-31-22(32-7-11)23(27,28)29/h3-10,14H,2H2,1H3,(H2,30,33,35)
• InChIKey: HHGCFIVXXPAXRA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 99.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.33
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608228) is 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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-(2,4-difluorophenyl)pyrazol-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-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(c1cnn(-c2ccc(F)cc2F)c1)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)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is HHGCFIVXXPAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF5N8/c1-2-14(12-8-34-36(9-12)16-4-3-13(25)5-15(16)26)19-18(24)17(20-21(30)33-10-35-37(19)20)11-6-31-22(32-7-11)23(27,28)29/h3-10,14H,2H2,1H3,(H2,30,33,35).

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

6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 579.33 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).