(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one

C22H22F4N6O2 — CID 130363309

IUPAC(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C22H22F4N6O2/c1-11-9-30(12(2)33)21(3,4)20(34)31(11)17-7-13(5-6-15(17)23)16-8-14(22(24,25)26)18-19(27)28-10-29-32(16)18/h5-8,10-11H,9H2,1-4H3,(H2,27,28,29)/t11-/m0/s1
InChIKeyNKYSWGZBLDIKKN-NSHDSACASA-N
MW478.45 g/mol
LogP3.50
Rot. Bonds2

About (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one

(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one (PubChem CID 130363309) has the molecular formula C22H22F4N6O2 and a molecular weight of 478.45 g/mol. Its IUPAC name is (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
PubChem CID130363309
Molecular FormulaC22H22F4N6O2
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C22H22F4N6O2/c1-11-9-30(12(2)33)21(3,4)20(34)31(11)17-7-13(5-6-15(17)23)16-8-14(22(24,25)26)18-19(27)28-10-29-32(16)18/h5-8,10-11H,9H2,1-4H3,(H2,27,28,29)/t11-/m0/s1
InChIKeyNKYSWGZBLDIKKN-NSHDSACASA-N
XLogP3.50
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one with MolForge

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Related Compounds

1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 130363252
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363109
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 130362994
2-(4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl)-4-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)benzonitrile
CID 130363105
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962
7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363259
2-(4-acetyl-2,2,3,3-tetradeuterio-5,5-dimethyl-6-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzonitrile
CID 130363453
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
4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
CID 130363303
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorobenzoic acid
CID 139349272
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[4-[(2S)-2-hydroxypropanoyl]-3,3-dimethyl-2-oxopiperazin-1-yl]benzonitrile
CID 130363652

Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one (CID 130363309) is (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one.
What is the SMILES notation for (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The canonical SMILES for (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one is CC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The InChIKey is NKYSWGZBLDIKKN-NSHDSACASA-N. The full InChI is InChI=1S/C22H22F4N6O2/c1-11-9-30(12(2)33)21(3,4)20(34)31(11)17-7-13(5-6-15(17)23)16-8-14(22(24,25)26)18-19(27)28-10-29-32(16)18/h5-8,10-11H,9H2,1-4H3,(H2,27,28,29)/t11-/m0/s1.
What are the key properties of (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one has a molecular weight of 478.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one is sourced from PubChem (CID 130363309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).