(1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C130H125F9N44O5S — CID 158289116

About (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 158289116) has the molecular formula C130H125F9N44O5S and a molecular weight of 2586.78 g/mol. Its IUPAC name is (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 158289116
• Molecular Formula: C130H125F9N44O5S
• Molecular Weight: 2586.78 g/mol
• Exact Mass: 2585.05
• IUPAC Name: (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: Cc1ncc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)c3c2F)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6)cn5)CC4)c3c2F)cn1
• InChI: InChI=1S/4C26H25F2N9O.C26H25FN8OS/c2*1-26(38,18-3-5-20(27)6-4-18)19-12-29-25(30-13-19)36-9-7-35(8-10-36)24-23-22(28)21(15-37(23)33-16-31-24)17-11-32-34(2)14-17;2*1-26(38,23-20(27)4-3-5-21(23)28)19-12-29-25(30-13-19)36-8-6-35(7-9-36)24-22-10-17(15-37(22)33-16-31-24)18-11-32-34(2)14-18;1-17-28-14-23(37-17)18-11-22-24(31-16-32-35(22)15-18)33-7-9-34(10-8-33)25-29-12-20(13-30-25)26(2,36)19-3-5-21(27)6-4-19/h2*3-6,11-16,38H,7-10H2,1-2H3;2*3-5,10-16,38H,6-9H2,1-2H3;3-6,11-16,36H,7-10H2,1-2H3/t5*26-/m10100/s1
• InChIKey: GLDISKUPRFPBOI-XAHTVKGHSA-N
• XLogP: 14.79
• TPSA: 497.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 25
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2586.78
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The IUPAC name of (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 158289116) is (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

What is the SMILES notation for (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The canonical SMILES for (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1ncc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)s1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6c(F)cccc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)c3c2F)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@](C)(O)c6ccc(F)cc6)cn5)CC4)c3c2F)cn1.

What is the InChIKey of (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

The InChIKey is GLDISKUPRFPBOI-XAHTVKGHSA-N. The full InChI is InChI=1S/4C26H25F2N9O.C26H25FN8OS/c2*1-26(38,18-3-5-20(27)6-4-18)19-12-29-25(30-13-19)36-9-7-35(8-10-36)24-23-22(28)21(15-37(23)33-16-31-24)17-11-32-34(2)14-17;2*1-26(38,23-20(27)4-3-5-21(23)28)19-12-29-25(30-13-19)36-8-6-35(7-9-36)24-22-10-17(15-37(22)33-16-31-24)18-11-32-34(2)14-18;1-17-28-14-23(37-17)18-11-22-24(31-16-32-35(22)15-18)33-7-9-34(10-8-33)25-29-12-20(13-30-25)26(2,36)19-3-5-21(27)6-4-19/h2*3-6,11-16,38H,7-10H2,1-2H3;2*3-5,10-16,38H,6-9H2,1-2H3;3-6,11-16,36H,7-10H2,1-2H3/t5*26-/m10100/s1.

What are the key properties of (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?

(1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 2586.78 g/mol, XLogP of 14.79, 25 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2,6-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-(2,6-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-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[5-fluoro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 158289116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).