7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C21H20FN7O2 — CID 130363230

IUPAC7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILES[2H]C1([2H])N(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2F)C(=O)C(C)(C)N(C(C)=O)C1([2H])[2H]
InChIInChI=1S/C21H20FN7O2/c1-12(30)28-7-6-27(20(31)21(28,2)3)17-8-13(4-5-15(17)22)16-9-14(10-23)18-19(24)25-11-26-29(16)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,24,25,26)/i6D2,7D2
InChIKeyQPGAPSTVIFNJKK-KXGHAPEVSA-N
MW425.46 g/mol
LogP1.96
Rot. Bonds2

About 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 130363230) has the molecular formula C21H20FN7O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID130363230
Molecular FormulaC21H20FN7O2
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILES[2H]C1([2H])N(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2F)C(=O)C(C)(C)N(C(C)=O)C1([2H])[2H]
InChIInChI=1S/C21H20FN7O2/c1-12(30)28-7-6-27(20(31)21(28,2)3)17-8-13(4-5-15(17)22)16-9-14(10-23)18-19(24)25-11-26-29(16)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,24,25,26)/i6D2,7D2
InChIKeyQPGAPSTVIFNJKK-KXGHAPEVSA-N
XLogP1.96
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 130363230) is 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is [2H]C1([2H])N(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2F)C(=O)C(C)(C)N(C(C)=O)C1([2H])[2H].
What is the InChIKey of 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is QPGAPSTVIFNJKK-KXGHAPEVSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-12(30)28-7-6-27(20(31)21(28,2)3)17-8-13(4-5-15(17)22)16-9-14(10-23)18-19(24)25-11-26-29(16)18/h4-5,8-9,11H,6-7H2,1-3H3,(H2,24,25,26)/i6D2,7D2.
What are the key properties of 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 425.46 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-fluorophenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 130363230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).