(1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

C129H124F9N45O5S — CID 160859652

About (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol

(1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (PubChem CID 160859652) has the molecular formula C129H124F9N45O5S and a molecular weight of 2587.77 g/mol. Its IUPAC name is (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• PubChem CID: 160859652
• Molecular Formula: C129H124F9N45O5S
• Molecular Weight: 2587.77 g/mol
• Exact Mass: 2586.04
• IUPAC Name: (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)[C@H](CO)C4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](O)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](O)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/4C26H25F2N9O.C25H24FN9OS/c2*1-26(38,21-4-3-20(27)10-22(21)28)19-12-29-25(30-13-19)36-7-5-35(6-8-36)24-23-9-17(15-37(23)33-16-31-24)18-11-32-34(2)14-18;2*1-34-14-19(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;1-32-12-18(9-30-32)17-8-22-24(29-16-31-35(22)13-17)33-6-7-34(19(14-33)15-36)25-27-10-20(11-28-25)37-23-5-3-2-4-21(23)26/h2*3-4,9-16,38H,5-8H2,1-2H3;2*2-5,10-15,17,38H,6-9,16H2,1H3;2-5,8-13,16,19,36H,6-7,14-15H2,1H3/t4*26-;19-/m10100/s1
• InChIKey: SKHUMPRDWKJGNC-VNPHFYIESA-N
• XLogP: 13.64
• TPSA: 502.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 51
• Rotatable Bonds: 28
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.77
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The IUPAC name of (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol (CID 160859652) is (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol.

What is the SMILES notation for (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The canonical SMILES for (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is Cn1cc(-c2cc3c(N4CCN(c5ncc(Sc6ccccc6F)cn5)[C@H](CO)C4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](O)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](O)(CF)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

The InChIKey is SKHUMPRDWKJGNC-VNPHFYIESA-N. The full InChI is InChI=1S/4C26H25F2N9O.C25H24FN9OS/c2*1-26(38,21-4-3-20(27)10-22(21)28)19-12-29-25(30-13-19)36-7-5-35(6-8-36)24-23-9-17(15-37(23)33-16-31-24)18-11-32-34(2)14-18;2*1-34-14-19(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;1-32-12-18(9-30-32)17-8-22-24(29-16-31-35(22)13-17)33-6-7-34(19(14-33)15-36)25-27-10-20(11-28-25)37-23-5-3-2-4-21(23)26/h2*3-4,9-16,38H,5-8H2,1-2H3;2*2-5,10-15,17,38H,6-9,16H2,1H3;2-5,8-13,16,19,36H,6-7,14-15H2,1H3/t4*26-;19-/m10100/s1.

What are the key properties of (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol?

(1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol has a molecular weight of 2587.77 g/mol, XLogP of 13.64, 28 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2,4-difluorophenyl)-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;(1R)-1-(2,4-difluorophenyl)-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;(1R)-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;(1S)-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;[(2S)-1-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 160859652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).