2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C30H38F3N7O2Si — CID 67345891

IUPAC2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)nc12
InChIInChI=1S/C30H38F3N7O2Si/c1-29(2,3)26(41)22-17-39(19-42-13-14-43(4,5)6)27-25(22)35-23(15-34-27)21-9-7-20(8-10-21)16-38-11-12-40-24(18-38)36-37-28(40)30(31,32)33/h7-10,15,17H,11-14,16,18-19H2,1-6H3
InChIKeySLKCOURGJDDNEX-UHFFFAOYSA-N
MW613.76 g/mol
LogP6.27
Rot. Bonds9

About 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 67345891) has the molecular formula C30H38F3N7O2Si and a molecular weight of 613.76 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID67345891
Molecular FormulaC30H38F3N7O2Si
Molecular Weight613.76 g/mol
Exact Mass613.28
IUPAC Name2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)nc12
InChIInChI=1S/C30H38F3N7O2Si/c1-29(2,3)26(41)22-17-39(19-42-13-14-43(4,5)6)27-25(22)35-23(15-34-27)21-9-7-20(8-10-21)16-38-11-12-40-24(18-38)36-37-28(40)30(31,32)33/h7-10,15,17H,11-14,16,18-19H2,1-6H3
InChIKeySLKCOURGJDDNEX-UHFFFAOYSA-N
XLogP6.27
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 67345891) is 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is SLKCOURGJDDNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O2Si/c1-29(2,3)26(41)22-17-39(19-42-13-14-43(4,5)6)27-25(22)35-23(15-34-27)21-9-7-20(8-10-21)16-38-11-12-40-24(18-38)36-37-28(40)30(31,32)33/h7-10,15,17H,11-14,16,18-19H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 613.76 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 67345891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).