4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C24H16F5N9 — CID 134608232

About 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608232) has the molecular formula C24H16F5N9 and a molecular weight of 525.45 g/mol. Its IUPAC name is 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• PubChem CID: 134608232
• Molecular Formula: C24H16F5N9
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.14
• IUPAC Name: 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• SMILES: CCC(c1cnn(-c2ccc(F)cc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C24H16F5N9/c1-2-15(13-9-35-37(10-13)18-4-3-14(25)5-17(18)26)20-16(6-30)19(21-22(31)34-11-36-38(20)21)12-7-32-23(33-8-12)24(27,28)29/h3-5,7-11,15H,2H2,1H3,(H2,31,34,36)
• InChIKey: LJEPJUHRGHAJKD-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The IUPAC name of 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608232) is 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

What is the SMILES notation for 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CCC(c1cnn(-c2ccc(F)cc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

What is the InChIKey of 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The InChIKey is LJEPJUHRGHAJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N9/c1-2-15(13-9-35-37(10-13)18-4-3-14(25)5-17(18)26)20-16(6-30)19(21-22(31)34-11-36-38(20)21)12-7-32-23(33-8-12)24(27,28)29/h3-5,7-11,15H,2H2,1H3,(H2,31,34,36).

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

4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 525.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).