4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one

C24H30F3N9O2Si — CID 68588442

IUPAC4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one
SMILESC[Si](C)(C)CCOCn1nc(C(F)(F)F)c2ccc(Nc3nc4ccnc(CN5CCNC(=O)C5)n4n3)cc21
InChIInChI=1S/C24H30F3N9O2Si/c1-39(2,3)11-10-38-15-35-18-12-16(4-5-17(18)22(32-35)24(25,26)27)30-23-31-19-6-7-28-20(36(19)33-23)13-34-9-8-29-21(37)14-34/h4-7,12H,8-11,13-15H2,1-3H3,(H,29,37)(H,30,33)
InChIKeyRLEGMVYPTYSOAC-UHFFFAOYSA-N
MW561.65 g/mol
LogP3.48
Rot. Bonds9

About 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one

4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one (PubChem CID 68588442) has the molecular formula C24H30F3N9O2Si and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one
PubChem CID68588442
Molecular FormulaC24H30F3N9O2Si
Molecular Weight561.65 g/mol
Exact Mass561.22
IUPAC Name4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one
SMILESC[Si](C)(C)CCOCn1nc(C(F)(F)F)c2ccc(Nc3nc4ccnc(CN5CCNC(=O)C5)n4n3)cc21
InChIInChI=1S/C24H30F3N9O2Si/c1-39(2,3)11-10-38-15-35-18-12-16(4-5-17(18)22(32-35)24(25,26)27)30-23-31-19-6-7-28-20(36(19)33-23)13-34-9-8-29-21(37)14-34/h4-7,12H,8-11,13-15H2,1-3H3,(H,29,37)(H,30,33)
InChIKeyRLEGMVYPTYSOAC-UHFFFAOYSA-N
XLogP3.48
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one (CID 68588442) is 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one is C[Si](C)(C)CCOCn1nc(C(F)(F)F)c2ccc(Nc3nc4ccnc(CN5CCNC(=O)C5)n4n3)cc21.
What is the InChIKey of 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one?
The InChIKey is RLEGMVYPTYSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N9O2Si/c1-39(2,3)11-10-38-15-35-18-12-16(4-5-17(18)22(32-35)24(25,26)27)30-23-31-19-6-7-28-20(36(19)33-23)13-34-9-8-29-21(37)14-34/h4-7,12H,8-11,13-15H2,1-3H3,(H,29,37)(H,30,33).
What are the key properties of 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one?
4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one has a molecular weight of 561.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 68588442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).