(1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol

C109H100Cl2F10N34O4 — CID 161447849

About (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol

(1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol (PubChem CID 161447849) has the molecular formula C109H100Cl2F10N34O4 and a molecular weight of 2211.12 g/mol. Its IUPAC name is (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol
• PubChem CID: 161447849
• Molecular Formula: C109H100Cl2F10N34O4
• Molecular Weight: 2211.12 g/mol
• Exact Mass: 2208.79
• IUPAC Name: (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol
• SMILES: C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(C6CC6)cc5)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)c3c2Cl)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)c3c2Cl)cn1
• InChI: InChI=1S/C31H30FN7O.2C26H23ClF3N9O.C26H24F3N9O/c1-31(40,25-8-10-27(32)11-9-25)26-17-33-30(34-18-26)38-14-12-37(13-15-38)29-28-16-24(19-39(28)36-20-35-29)23-6-4-22(5-7-23)21-2-3-21;2*1-36-13-16(10-34-36)20-14-39-22(21(20)27)23(33-15-35-39)37-6-8-38(9-7-37)25-31-11-18(12-32-25)26(40,24(29)30)17-2-4-19(28)5-3-17;1-26(39,23-20(28)8-19(27)9-21(23)29)18-11-30-25(31-12-18)37-5-3-36(4-6-37)24-22-7-16(14-38(22)34-15-32-24)17-10-33-35(2)13-17/h4-11,16-21,40H,2-3,12-15H2,1H3;2*2-5,10-15,24,40H,6-9H2,1H3;7-15,39H,3-6H2,1-2H3/t31-;3*26-/m0100/s1
• InChIKey: WADBSNHGWQXWLX-PTIVNWDESA-N
• XLogP: 14.78
• TPSA: 384.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.12
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol?

The IUPAC name of (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol (CID 161447849) is (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol.

What is the SMILES notation for (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol?

The canonical SMILES for (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(C6CC6)cc5)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(O)c6c(F)cc(F)cc6F)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)c3c2Cl)cn1.Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)c3c2Cl)cn1.

What is the InChIKey of (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol?

The InChIKey is WADBSNHGWQXWLX-PTIVNWDESA-N. The full InChI is InChI=1S/C31H30FN7O.2C26H23ClF3N9O.C26H24F3N9O/c1-31(40,25-8-10-27(32)11-9-25)26-17-33-30(34-18-26)38-14-12-37(13-15-38)29-28-16-24(19-39(28)36-20-35-29)23-6-4-22(5-7-23)21-2-3-21;2*1-36-13-16(10-34-36)20-14-39-22(21(20)27)23(33-15-35-39)37-6-8-38(9-7-37)25-31-11-18(12-32-25)26(40,24(29)30)17-2-4-19(28)5-3-17;1-26(39,23-20(28)8-19(27)9-21(23)29)18-11-30-25(31-12-18)37-5-3-36(4-6-37)24-22-7-16(14-38(22)34-15-32-24)17-10-33-35(2)13-17/h4-11,16-21,40H,2-3,12-15H2,1H3;2*2-5,10-15,24,40H,6-9H2,1H3;7-15,39H,3-6H2,1-2H3/t31-;3*26-/m0100/s1.

What are the key properties of (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol?

(1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol has a molecular weight of 2211.12 g/mol, XLogP of 14.78, 23 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(4-cyclopropylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol;(1S)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(2,4,6-trifluorophenyl)ethanol is sourced from PubChem (CID 161447849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).