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

C23H15F4N9 — CID 134608204

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

4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 134608204) has the molecular formula C23H15F4N9 and a molecular weight of 493.43 g/mol. Its IUPAC name is 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• PubChem CID: 134608204
• Molecular Formula: C23H15F4N9
• Molecular Weight: 493.43 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
• SMILES: C[C@H](c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12
• InChI: InChI=1S/C23H15F4N9/c1-12(14-9-33-35(10-14)17-5-3-2-4-16(17)24)19-15(6-28)18(20-21(29)32-11-34-36(19)20)13-7-30-22(31-8-13)23(25,26)27/h2-5,7-12H,1H3,(H2,29,32,34)/t12-/m1/s1
• InChIKey: PNTARCKNMJBTLK-GFCCVEGCSA-N
• XLogP: 4.14
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 134608204) is 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-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-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?

The canonical SMILES for 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is C[C@H](c1cnn(-c2ccccc2F)c1)c1c(C#N)c(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12.

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

The InChIKey is PNTARCKNMJBTLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H15F4N9/c1-12(14-9-33-35(10-14)17-5-3-2-4-16(17)24)19-15(6-28)18(20-21(29)32-11-34-36(19)20)13-7-30-22(31-8-13)23(25,26)27/h2-5,7-12H,1H3,(H2,29,32,34)/t12-/m1/s1.

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

4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 493.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(1R)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 134608204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).