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

C24H27F3N6O5S — CID 130363181

IUPAC1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(=O)C(C)S(C)(=O)=O)C(C)(C)C1=O
InChIInChI=1S/C24H27F3N6O5S/c1-13(39(5,36)37)21(34)32-9-8-31(22(35)23(32,2)3)17-10-14(6-7-18(17)38-4)16-11-15(24(25,26)27)19-20(28)29-12-30-33(16)19/h6-7,10-13H,8-9H2,1-5H3,(H2,28,29,30)
InChIKeyCULPQCPKYXLOSE-UHFFFAOYSA-N
MW568.58 g/mol
LogP2.39
Rot. Bonds5

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

1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one (PubChem CID 130363181) has the molecular formula C24H27F3N6O5S and a molecular weight of 568.58 g/mol. Its IUPAC name is 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one
PubChem CID130363181
Molecular FormulaC24H27F3N6O5S
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC Name1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(=O)C(C)S(C)(=O)=O)C(C)(C)C1=O
InChIInChI=1S/C24H27F3N6O5S/c1-13(39(5,36)37)21(34)32-9-8-31(22(35)23(32,2)3)17-10-14(6-7-18(17)38-4)16-11-15(24(25,26)27)19-20(28)29-12-30-33(16)19/h6-7,10-13H,8-9H2,1-5H3,(H2,28,29,30)
InChIKeyCULPQCPKYXLOSE-UHFFFAOYSA-N
XLogP2.39
TPSA140.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one?
The IUPAC name of 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one (CID 130363181) is 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one.
What is the SMILES notation for 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one?
The canonical SMILES for 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one is COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(=O)C(C)S(C)(=O)=O)C(C)(C)C1=O.
What is the InChIKey of 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one?
The InChIKey is CULPQCPKYXLOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O5S/c1-13(39(5,36)37)21(34)32-9-8-31(22(35)23(32,2)3)17-10-14(6-7-18(17)38-4)16-11-15(24(25,26)27)19-20(28)29-12-30-33(16)19/h6-7,10-13H,8-9H2,1-5H3,(H2,28,29,30).
What are the key properties of 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one?
1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one has a molecular weight of 568.58 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethyl-4-(2-methylsulfonylpropanoyl)piperazin-2-one is sourced from PubChem (CID 130363181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).