methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate

C38H38F6N6O4Si — CID 154628815

IUPACmethyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(cnn3COCC[Si](C)(C)C)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c1
InChIInChI=1S/C38H38F6N6O4Si/c1-53-37(52)22-7-5-6-21(13-22)25-16-30-29(17-45-50(30)19-54-8-9-55(2,3)4)47-33(25)28(12-20-10-23(39)14-24(40)11-20)46-31(51)18-49-35-32(34(48-49)36(41)42)26-15-27(26)38(35,43)44/h5-7,10-11,13-14,16-17,26-28,36H,8-9,12,15,18-19H2,1-4H3,(H,46,51)/t26-,27+,28-/m0/s1
InChIKeyFYYLHBIVDOKCCM-IARZGTGTSA-N
MW784.83 g/mol
LogP7.92
Rot. Bonds14

About methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate

methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate (PubChem CID 154628815) has the molecular formula C38H38F6N6O4Si and a molecular weight of 784.83 g/mol. Its IUPAC name is methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate
PubChem CID154628815
Molecular FormulaC38H38F6N6O4Si
Molecular Weight784.83 g/mol
Exact Mass784.26
IUPAC Namemethyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(cnn3COCC[Si](C)(C)C)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c1
InChIInChI=1S/C38H38F6N6O4Si/c1-53-37(52)22-7-5-6-21(13-22)25-16-30-29(17-45-50(30)19-54-8-9-55(2,3)4)47-33(25)28(12-20-10-23(39)14-24(40)11-20)46-31(51)18-49-35-32(34(48-49)36(41)42)26-15-27(26)38(35,43)44/h5-7,10-11,13-14,16-17,26-28,36H,8-9,12,15,18-19H2,1-4H3,(H,46,51)/t26-,27+,28-/m0/s1
InChIKeyFYYLHBIVDOKCCM-IARZGTGTSA-N
XLogP7.92
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.83
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The IUPAC name of methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate (CID 154628815) is methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate is COC(=O)c1cccc(-c2cc3c(cnn3COCC[Si](C)(C)C)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c1.
What is the InChIKey of methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The InChIKey is FYYLHBIVDOKCCM-IARZGTGTSA-N. The full InChI is InChI=1S/C38H38F6N6O4Si/c1-53-37(52)22-7-5-6-21(13-22)25-16-30-29(17-45-50(30)19-54-8-9-55(2,3)4)47-33(25)28(12-20-10-23(39)14-24(40)11-20)46-31(51)18-49-35-32(34(48-49)36(41)42)26-15-27(26)38(35,43)44/h5-7,10-11,13-14,16-17,26-28,36H,8-9,12,15,18-19H2,1-4H3,(H,46,51)/t26-,27+,28-/m0/s1.
What are the key properties of methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate has a molecular weight of 784.83 g/mol, XLogP of 7.92, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 154628815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).