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

C23H15F5N10 — CID 134608262

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

4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608262) has the molecular formula C23H15F5N10 and a molecular weight of 526.43 g/mol. Its IUPAC name is 4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• PubChem CID: 134608262
• Molecular Formula: C23H15F5N10
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.14
• IUPAC Name: 4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• SMILES: CCC(c1cn(-c2cc(F)ccc2F)nn1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C23H15F5N10/c1-2-13(16-9-37(36-35-16)17-5-12(24)3-4-15(17)25)19-14(6-29)18(20-21(30)33-10-34-38(19)20)11-7-31-22(32-8-11)23(26,27)28/h3-5,7-10,13H,2H2,1H3,(H2,30,33,34)
• InChIKey: XWKOSRBYLXGEHE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 136.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608262) is 4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-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-(2,5-difluorophenyl)triazol-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-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CCC(c1cn(-c2cc(F)ccc2F)nn1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

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

The InChIKey is XWKOSRBYLXGEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N10/c1-2-13(16-9-37(36-35-16)17-5-12(24)3-4-15(17)25)19-14(6-29)18(20-21(30)33-10-34-38(19)20)11-7-31-22(32-8-11)23(26,27)28/h3-5,7-10,13H,2H2,1H3,(H2,30,33,34).

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

4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 526.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[1-[1-(2,5-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).