4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C52H50F4N18O — CID 144831559

About 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 144831559) has the molecular formula C52H50F4N18O and a molecular weight of 1019.09 g/mol. Its IUPAC name is 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 144831559
• Molecular Formula: C52H50F4N18O
• Molecular Weight: 1019.09 g/mol
• Exact Mass: 1018.44
• IUPAC Name: 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(C(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C(O)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C26H25F2N9O.C26H25F2N9/c1-34-14-19(11-32-34)18-10-23-24(31-17-33-37(23)15-18)35-6-8-36(9-7-35)25-29-12-21(13-30-25)26(38,16-27)20-2-4-22(28)5-3-20;1-34-15-21(14-32-34)19-10-24-25(31-17-33-37(24)16-19)35-6-8-36(9-7-35)26-29-12-20(13-30-26)23(11-27)18-2-4-22(28)5-3-18/h2-5,10-15,17,38H,6-9,16H2,1H3;2-5,10,12-17,23H,6-9,11H2,1H3
• InChIKey: JVRATILIGOPVEW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 180.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.09
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 144831559) is 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

What is the SMILES notation for 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The canonical SMILES for 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cn1cc(-c2cc3c(N4CCN(c5ncc(C(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C(O)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The InChIKey is JVRATILIGOPVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O.C26H25F2N9/c1-34-14-19(11-32-34)18-10-23-24(31-17-33-37(23)15-18)35-6-8-36(9-7-35)25-29-12-21(13-30-25)26(38,16-27)20-2-4-22(28)5-3-20;1-34-15-21(14-32-34)19-10-24-25(31-17-33-37(24)16-19)35-6-8-36(9-7-35)26-29-12-20(13-30-26)23(11-27)18-2-4-22(28)5-3-18/h2-5,10-15,17,38H,6-9,16H2,1H3;2-5,10,12-17,23H,6-9,11H2,1H3.

What are the key properties of 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 1019.09 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-fluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 144831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).