(1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

C78H81F3N30 — CID 159187971

About (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine

(1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (PubChem CID 159187971) has the molecular formula C78H81F3N30 and a molecular weight of 1517.84 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

• Compound Name: (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
• PubChem CID: 159187971
• Molecular Formula: C78H81F3N30
• Molecular Weight: 1517.84 g/mol
• Exact Mass: 1516.86
• IUPAC Name: (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
• SMILES: [2H]C([2H])([2H])n1cc(-c2cc3c(N4C([2H])([2H])C([2H])([2H])N(c5ncc([C@](C)(N)c6ccc(F)cc6)cn5)C([2H])([2H])C4([2H])[2H])ncnn3c2)cn1.[2H]C1([2H])CN(c2ncnn3cc(-c4cnn(C([2H])([2H])[2H])c4)cc23)CC([2H])([2H])N1c1ncc([C@](C)(N)c2ccc(F)cc2)cn1.[2H]C1([2H])CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CC([2H])([2H])N1c1ncc([C@](C)(N)c2ccc(F)cc2)cn1
• InChI: InChI=1S/3C26H27FN10/c3*1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3*3-6,11-17H,7-10,28H2,1-2H3/t3*26-/m111/s1/i2D3,7D2,8D2,9D2,10D2;2D3,9D2,10D2;9D2,10D2
• InChIKey: KNSPUKLZNRXMGA-UZGOINOWSA-N
• XLogP: 7.82
• TPSA: 318.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.84
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

The IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine (CID 159187971) is (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine.

What is the SMILES notation for (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is [2H]C([2H])([2H])n1cc(-c2cc3c(N4C([2H])([2H])C([2H])([2H])N(c5ncc([C@](C)(N)c6ccc(F)cc6)cn5)C([2H])([2H])C4([2H])[2H])ncnn3c2)cn1.[2H]C1([2H])CN(c2ncnn3cc(-c4cnn(C([2H])([2H])[2H])c4)cc23)CC([2H])([2H])N1c1ncc([C@](C)(N)c2ccc(F)cc2)cn1.[2H]C1([2H])CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CC([2H])([2H])N1c1ncc([C@](C)(N)c2ccc(F)cc2)cn1.

What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

The InChIKey is KNSPUKLZNRXMGA-UZGOINOWSA-N. The full InChI is InChI=1S/3C26H27FN10/c3*1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3*3-6,11-17H,7-10,28H2,1-2H3/t3*26-/m111/s1/i2D3,7D2,8D2,9D2,10D2;2D3,9D2,10D2;9D2,10D2.

What are the key properties of (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine?

(1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 1517.84 g/mol, XLogP of 7.82, 17 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-fluorophenyl)-1-[2-[2,2,3,3,5,5,6,6-octadeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine;(1R)-1-(4-fluorophenyl)-1-[2-[2,2,6,6-tetradeuterio-4-[6-[1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 159187971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).