2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C26H26F5N7OSi — CID 171630200

IUPAC2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(-n3ccc(C(F)(F)F)n3)cc1-2
InChIInChI=1S/C26H26F5N7OSi/c1-15-23-24(38(35-15)14-39-10-11-40(2,3)4)16-12-21(37-9-8-20(36-37)26(29,30)31)32-13-19(16)33-25(34-23)22-17(27)6-5-7-18(22)28/h5-9,12-13H,10-11,14H2,1-4H3,(H,33,34)
InChIKeyLQPFKZUVXHWESM-UHFFFAOYSA-N
MW575.62 g/mol
LogP6.55
Rot. Bonds7

About 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630200) has the molecular formula C26H26F5N7OSi and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630200
Molecular FormulaC26H26F5N7OSi
Molecular Weight575.62 g/mol
Exact Mass575.19
IUPAC Name2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(-n3ccc(C(F)(F)F)n3)cc1-2
InChIInChI=1S/C26H26F5N7OSi/c1-15-23-24(38(35-15)14-39-10-11-40(2,3)4)16-12-21(37-9-8-20(36-37)26(29,30)31)32-13-19(16)33-25(34-23)22-17(27)6-5-7-18(22)28/h5-9,12-13H,10-11,14H2,1-4H3,(H,33,34)
InChIKeyLQPFKZUVXHWESM-UHFFFAOYSA-N
XLogP6.55
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630200) is 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(-n3ccc(C(F)(F)F)n3)cc1-2.
What is the InChIKey of 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LQPFKZUVXHWESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N7OSi/c1-15-23-24(38(35-15)14-39-10-11-40(2,3)4)16-12-21(37-9-8-20(36-37)26(29,30)31)32-13-19(16)33-25(34-23)22-17(27)6-5-7-18(22)28/h5-9,12-13H,10-11,14H2,1-4H3,(H,33,34).
What are the key properties of 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 575.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2,6-difluorophenyl)-5-methyl-13-[3-(trifluoromethyl)pyrazol-1-yl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).