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

C22H14BrF5N8 — CID 134608212

About 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608212) has the molecular formula C22H14BrF5N8 and a molecular weight of 565.30 g/mol. Its IUPAC name is 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 134608212
• Molecular Formula: C22H14BrF5N8
• Molecular Weight: 565.30 g/mol
• Exact Mass: 564.04
• IUPAC Name: 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC(c1cnn(-c2ccc(F)cc2F)c1)c1c(Br)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C22H14BrF5N8/c1-10(12-7-33-35(8-12)15-3-2-13(24)4-14(15)25)18-17(23)16(19-20(29)32-9-34-36(18)19)11-5-30-21(31-6-11)22(26,27)28/h2-10H,1H3,(H2,29,32,34)
• InChIKey: IPVWRZXQYJJRFH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.30
LogP ≤ 5	5.17
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]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)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608212) is 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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)pyrazol-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)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(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]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is IPVWRZXQYJJRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF5N8/c1-10(12-7-33-35(8-12)15-3-2-13(24)4-14(15)25)18-17(23)16(19-20(29)32-9-34-36(18)19)11-5-30-21(31-6-11)22(26,27)28/h2-10H,1H3,(H2,29,32,34).

What are the key properties of 6-bromo-7-[1-[1-(2,4-difluorophenyl)pyrazol-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)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 565.30 g/mol, XLogP of 5.17, 4 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]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).