(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C138H131F8N41O3 — CID 157084814

About (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 157084814) has the molecular formula C138H131F8N41O3 and a molecular weight of 2563.83 g/mol. Its IUPAC name is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 157084814
• Molecular Formula: C138H131F8N41O3
• Molecular Weight: 2563.83 g/mol
• Exact Mass: 2562.12
• IUPAC Name: (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
• SMILES: CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.C[C@@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C6(c7ccc(F)cc7)COC6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C28H26F2N8.2C28H25F2N7O.C27H29FN10.C27H26FN9O/c1-28(31,21-4-8-24(30)9-5-21)22-15-32-27(33-16-22)37-12-10-36(11-13-37)26-25-14-20(17-38(25)35-18-34-26)19-2-6-23(29)7-3-19;2*1-28(38,21-4-8-24(30)9-5-21)22-15-31-27(32-16-22)36-12-10-35(11-13-36)26-25-14-20(17-37(25)34-18-33-26)19-2-6-23(29)7-3-19;1-3-37-16-20(13-33-37)19-12-24-25(32-18-34-38(24)17-19)35-8-10-36(11-9-35)26-30-14-22(15-31-26)27(2,29)21-4-6-23(28)7-5-21;1-34-14-20(11-32-34)19-10-24-25(31-18-33-37(24)15-19)35-6-8-36(9-7-35)26-29-12-22(13-30-26)27(16-38-17-27)21-2-4-23(28)5-3-21/h2-9,14-18H,10-13,31H2,1H3;2*2-9,14-18,38H,10-13H2,1H3;4-7,12-18H,3,8-11,29H2,1-2H3;2-5,10-15,18H,6-9,16-17H2,1H3/t3*28-;27-;/m0100./s1
• InChIKey: ADYVFQNRVLXFHE-JDHNSMNWSA-N
• XLogP: 17.90
• TPSA: 449.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 26
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.83
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 157084814) is (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is CCn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.C[C@@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccc(F)cc5)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C6(c7ccc(F)cc7)COC6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is ADYVFQNRVLXFHE-JDHNSMNWSA-N. The full InChI is InChI=1S/C28H26F2N8.2C28H25F2N7O.C27H29FN10.C27H26FN9O/c1-28(31,21-4-8-24(30)9-5-21)22-15-32-27(33-16-22)37-12-10-36(11-13-37)26-25-14-20(17-38(25)35-18-34-26)19-2-6-23(29)7-3-19;2*1-28(38,21-4-8-24(30)9-5-21)22-15-31-27(32-16-22)36-12-10-35(11-13-36)26-25-14-20(17-37(25)34-18-33-26)19-2-6-23(29)7-3-19;1-3-37-16-20(13-33-37)19-12-24-25(32-18-34-38(24)17-19)35-8-10-36(11-9-35)26-30-14-22(15-31-26)27(2,29)21-4-6-23(28)7-5-21;1-34-14-20(11-32-34)19-10-24-25(31-18-33-37(24)15-19)35-6-8-36(9-7-35)26-29-12-22(13-30-26)27(16-38-17-27)21-2-4-23(28)5-3-21/h2-9,14-18H,10-13,31H2,1H3;2*2-9,14-18,38H,10-13H2,1H3;4-7,12-18H,3,8-11,29H2,1-2H3;2-5,10-15,18H,6-9,16-17H2,1H3/t3*28-;27-;/m0100./s1.

What are the key properties of (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?

(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 2563.83 g/mol, XLogP of 17.90, 26 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[3-(4-fluorophenyl)oxetan-3-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 157084814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).