2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile

C22H20F3N7O2 — CID 130362974

IUPAC2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
SMILESCC(=O)N1C[C@@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)[C@H]1C
InChIInChI=1S/C22H20F3N7O2/c1-11-9-30(13(3)33)12(2)21(34)31(11)17-6-14(4-5-15(17)8-26)18-7-16(22(23,24)25)19-20(27)28-10-29-32(18)19/h4-7,10-12H,9H2,1-3H3,(H2,27,28,29)/t11-,12-/m1/s1
InChIKeyGJWLYVODYNDQSW-VXGBXAGGSA-N
MW471.44 g/mol
LogP2.84
Rot. Bonds2

About 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile

2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile (PubChem CID 130362974) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
PubChem CID130362974
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
SMILESCC(=O)N1C[C@@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)[C@H]1C
InChIInChI=1S/C22H20F3N7O2/c1-11-9-30(13(3)33)12(2)21(34)31(11)17-6-14(4-5-15(17)8-26)18-7-16(22(23,24)25)19-20(27)28-10-29-32(18)19/h4-7,10-12H,9H2,1-3H3,(H2,27,28,29)/t11-,12-/m1/s1
InChIKeyGJWLYVODYNDQSW-VXGBXAGGSA-N
XLogP2.84
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile?
The IUPAC name of 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile (CID 130362974) is 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile?
The canonical SMILES for 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile is CC(=O)N1C[C@@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)[C@H]1C.
What is the InChIKey of 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile?
The InChIKey is GJWLYVODYNDQSW-VXGBXAGGSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-11-9-30(13(3)33)12(2)21(34)31(11)17-6-14(4-5-15(17)8-26)18-7-16(22(23,24)25)19-20(27)28-10-29-32(18)19/h4-7,10-12H,9H2,1-3H3,(H2,27,28,29)/t11-,12-/m1/s1.
What are the key properties of 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile?
2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile has a molecular weight of 471.44 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-4-acetyl-3,6-dimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile is sourced from PubChem (CID 130362974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).