2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

C27H28F4N6OSi — CID 171630274

IUPAC2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(-c3ccn(C(F)F)n3)cc1-2
InChIInChI=1S/C27H28F4N6OSi/c1-16-24-25(37(34-16)15-38-12-13-39(2,3)4)18-14-17(21-10-11-36(35-21)27(30)31)8-9-22(18)32-26(33-24)23-19(28)6-5-7-20(23)29/h5-11,14,27H,12-13,15H2,1-4H3,(H,32,33)
InChIKeyQCEBPNMRVNJDHB-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.21
Rot. Bonds8

About 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630274) has the molecular formula C27H28F4N6OSi and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630274
Molecular FormulaC27H28F4N6OSi
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(-c3ccn(C(F)F)n3)cc1-2
InChIInChI=1S/C27H28F4N6OSi/c1-16-24-25(37(34-16)15-38-12-13-39(2,3)4)18-14-17(21-10-11-36(35-21)27(30)31)8-9-22(18)32-26(33-24)23-19(28)6-5-7-20(23)29/h5-11,14,27H,12-13,15H2,1-4H3,(H,32,33)
InChIKeyQCEBPNMRVNJDHB-UHFFFAOYSA-N
XLogP7.21
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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
9-[1-(Difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630135
2-[[9-bromo-5-(2,6-difluorophenyl)-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630165
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
9-[1-(Difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630281
2-[[5-Chloro-8-(2,6-difluorophenyl)-13-(1-methylpyrazol-4-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 171630440
2-[[8-(2,6-Difluorophenyl)-5,13-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,7,11,13-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 176050288

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630274) is 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1ccc(-c3ccn(C(F)F)n3)cc1-2.
What is the InChIKey of 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is QCEBPNMRVNJDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6OSi/c1-16-24-25(37(34-16)15-38-12-13-39(2,3)4)18-14-17(21-10-11-36(35-21)27(30)31)8-9-22(18)32-26(33-24)23-19(28)6-5-7-20(23)29/h5-11,14,27H,12-13,15H2,1-4H3,(H,32,33).
What are the key properties of 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 556.64 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[1-(difluoromethyl)pyrazol-3-yl]-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).