2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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

C27H29F4N7OSi — CID 171630052

IUPAC2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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(-c3cnn(CC(F)F)c3)cc1-2
InChIInChI=1S/C27H29F4N7OSi/c1-16-25-26(38(36-16)15-39-8-9-40(2,3)4)18-10-21(17-11-33-37(13-17)14-23(30)31)32-12-22(18)34-27(35-25)24-19(28)6-5-7-20(24)29/h5-7,10-13,23H,8-9,14-15H2,1-4H3,(H,34,35)
InChIKeyZBEAZBQZYBWWHG-UHFFFAOYSA-N
MW571.66 g/mol
LogP6.48
Rot. Bonds9

About 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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 171630052) has the molecular formula C27H29F4N7OSi and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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 CID171630052
Molecular FormulaC27H29F4N7OSi
Molecular Weight571.66 g/mol
Exact Mass571.21
IUPAC Name2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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(-c3cnn(CC(F)F)c3)cc1-2
InChIInChI=1S/C27H29F4N7OSi/c1-16-25-26(38(36-16)15-39-8-9-40(2,3)4)18-10-21(17-11-33-37(13-17)14-23(30)31)32-12-22(18)34-27(35-25)24-19(28)6-5-7-20(24)29/h5-7,10-13,23H,8-9,14-15H2,1-4H3,(H,34,35)
InChIKeyZBEAZBQZYBWWHG-UHFFFAOYSA-N
XLogP6.48
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 56.48
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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Related Compounds

N-[2-[2-(2,6-difluorophenyl)imino-7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-1-yl]ethyl]propan-2-amine
CID 71559191
3-[1-(4-fluorophenyl)ethyl]-6-N-pyrazin-2-yl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridine-2,6-diamine
CID 67007215
3-[1-(4-fluorophenyl)ethyl]-6-N-pyrazin-2-yl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridine-2,6-diamine
CID 67008038
N-(2-(2,5-difluorophenyl)pyridin-4-yl)-2-((2-(trimethylsilyl)ethoxy)methyl)-2H-pyrazolo[4,3-b]pyridin-7-amine
CID 67469565
N-(2-(2,5-difluorophenyl)pyridin-4-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 67470449
2-{4-[4-Fluoro-3-(1-methyl-1H-imidazol-4-yl)phenyl]-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-3-yl}-6-methylpyridine
CID 69350053
2-(4-[4-Fluoro-3-(1-methyl-1H-pyrazol-4-yl)phenyl]1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-3-yl)pyridine
CID 69350079
2-[4-[2-fluoro-5-[3-(6-methyl-2-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]imidazol-1-yl]-N,N-dimethylethanamine
CID 69350967
(S)-N2-[1-(4-Fluorophenyl)ethyl]-N6-(pyrazin-2-yl)-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-4-yl)pyridine-2,6-diamine
CID 86659388
(S)-N2-[1-(4-Fluorophenyl)ethyl]-N6-(pyrazin-2-yl)-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-3-yl)pyridine-2,6-diamine
CID 86659389
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[1-(propoxymethyl)pyrazol-3-yl]-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 89661471
6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-[(E)-2-(5-pyrrolidin-1-yl-2-pyridinyl)ethenyl]pyridazin-3-imine
CID 126607717

Frequently Asked Questions

What is the IUPAC name of 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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 171630052) is 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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(-c3cnn(CC(F)F)c3)cc1-2.
What is the InChIKey of 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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 ZBEAZBQZYBWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7OSi/c1-16-25-26(38(36-16)15-39-8-9-40(2,3)4)18-10-21(17-11-33-37(13-17)14-23(30)31)32-12-22(18)34-27(35-25)24-19(28)6-5-7-20(24)29/h5-7,10-13,23H,8-9,14-15H2,1-4H3,(H,34,35).
What are the key properties of 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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 571.66 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-[1-(2,2-difluoroethyl)pyrazol-4-yl]-8-(2,6-difluorophenyl)-5-methyl-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 171630052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).