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

C23H22F3N7O2 — CID 130363160

IUPAC2-[(6R)-4-acetyl-3,3,6-trimethyl-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)C1(C)C
InChIInChI=1S/C23H22F3N7O2/c1-12-10-31(13(2)34)22(3,4)21(35)32(12)17-7-14(5-6-15(17)9-27)18-8-16(23(24,25)26)19-20(28)29-11-30-33(18)19/h5-8,11-12H,10H2,1-4H3,(H2,28,29,30)/t12-/m1/s1
InChIKeyLIWILYFAWRFIOH-GFCCVEGCSA-N
MW485.47 g/mol
LogP3.23
Rot. Bonds2

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

2-[(6R)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile (PubChem CID 130363160) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[(6R)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[(6R)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
PubChem CID130363160
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name2-[(6R)-4-acetyl-3,3,6-trimethyl-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)C1(C)C
InChIInChI=1S/C23H22F3N7O2/c1-12-10-31(13(2)34)22(3,4)21(35)32(12)17-7-14(5-6-15(17)9-27)18-8-16(23(24,25)26)19-20(28)29-11-30-33(18)19/h5-8,11-12H,10H2,1-4H3,(H2,28,29,30)/t12-/m1/s1
InChIKeyLIWILYFAWRFIOH-GFCCVEGCSA-N
XLogP3.23
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6R)-4-acetyl-3,3,6-trimethyl-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-[(6R)-4-acetyl-3,3,6-trimethyl-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-[(6R)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile (CID 130363160) is 2-[(6R)-4-acetyl-3,3,6-trimethyl-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-[(6R)-4-acetyl-3,3,6-trimethyl-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-[(6R)-4-acetyl-3,3,6-trimethyl-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)C1(C)C.
What is the InChIKey of 2-[(6R)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile?
The InChIKey is LIWILYFAWRFIOH-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-12-10-31(13(2)34)22(3,4)21(35)32(12)17-7-14(5-6-15(17)9-27)18-8-16(23(24,25)26)19-20(28)29-11-30-33(18)19/h5-8,11-12H,10H2,1-4H3,(H2,28,29,30)/t12-/m1/s1.
What are the key properties of 2-[(6R)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile?
2-[(6R)-4-acetyl-3,3,6-trimethyl-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 485.47 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-4-acetyl-3,3,6-trimethyl-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 130363160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).