4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one

C22H23F3N6O3 — CID 130363083

IUPAC4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C22H23F3N6O3/c1-12(32)30-8-7-29(20(33)21(30,2)3)16-9-13(5-6-17(16)34-4)15-10-14(22(23,24)25)18-19(26)27-11-28-31(15)18/h5-6,9-11H,7-8H2,1-4H3,(H2,26,27,28)
InChIKeyMWOKMLSFCBABLO-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.98
Rot. Bonds3

About 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363083) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363083
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C22H23F3N6O3/c1-12(32)30-8-7-29(20(33)21(30,2)3)16-9-13(5-6-17(16)34-4)15-10-14(22(23,24)25)18-19(26)27-11-28-31(15)18/h5-6,9-11H,7-8H2,1-4H3,(H2,26,27,28)
InChIKeyMWOKMLSFCBABLO-UHFFFAOYSA-N
XLogP2.98
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

2-Amino-1-(4-{3-methoxy-4-[7-(2-methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-2-methyl-propan-1-one
CID 56945615
US10214537, Example 594
CID 132220481
US10214537, Example 814
CID 130363035
US10214537, Example 785
CID 130363104
US10214537, Example 767
CID 130363181
US10214537, Example 596
CID 130363664
1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]propan-1-one
CID 170657254
1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
CID 170657472
[5-(4-Methoxy-phenyl)-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-yl-methanone
CID 645917
7-methyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17529594
N-[3-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyridine-2-carboxamide
CID 76328489
4-[5-(4-Amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxyphenyl]-2,2-dimethylmorpholin-3-one
CID 137635072

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one (CID 130363083) is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one is COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is MWOKMLSFCBABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-12(32)30-8-7-29(20(33)21(30,2)3)16-9-13(5-6-17(16)34-4)15-10-14(22(23,24)25)18-19(26)27-11-28-31(15)18/h5-6,9-11H,7-8H2,1-4H3,(H2,26,27,28).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 476.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).