(1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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

C₂₆H₂₇FN₁₀ — CID 155795194

About (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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-[3,3,5,5-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 155795194) has the molecular formula C₂₆H₂₇FN₁₀ and a molecular weight of 505.61 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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-[3,3,5,5-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: 155795194
• Molecular Formula: C₂₆H₂₇FN₁₀
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.28
• IUPAC Name: (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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]C1([2H])CN(c2ncc([C@](C)(N)c3ccc(F)cc3)cn2)CC([2H])([2H])N1c1ncnn2cc(-c3cnn(C([2H])([2H])[2H])c3)cc12
• InChI: InChI=1S/C26H27FN10/c1-26(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/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m1/s1/i2D3,7D2,8D2
• InChIKey: DWYRIWUZIJHQKQ-GJXNSRBLSA-N
• XLogP: 2.61
• TPSA: 106.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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-[3,3,5,5-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 155795194) is (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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-[3,3,5,5-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-[3,3,5,5-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]C1([2H])CN(c2ncc([C@](C)(N)c3ccc(F)cc3)cn2)CC([2H])([2H])N1c1ncnn2cc(-c3cnn(C([2H])([2H])[2H])c3)cc12.

What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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 DWYRIWUZIJHQKQ-GJXNSRBLSA-N. The full InChI is InChI=1S/C26H27FN10/c1-26(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/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m1/s1/i2D3,7D2,8D2.

What are the key properties of (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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-[3,3,5,5-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 505.61 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-fluorophenyl)-1-[2-[3,3,5,5-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 155795194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155795194 — identifiers, structure, computed properties (public domain)

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