methyl 2-chloro-5-[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

C38H37ClF6N6O4Si — CID 154628898

IUPACmethyl 2-chloro-5-[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)c1cc(-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)ccc1Cl
InChIInChI=1S/C38H37ClF6N6O4Si/c1-54-37(53)25-12-20(5-6-27(25)39)23-15-30-29(16-46-51(30)18-55-7-8-56(2,3)4)48-33(23)28(11-19-9-21(40)13-22(41)10-19)47-31(52)17-50-35-32(34(49-50)36(42)43)24-14-26(24)38(35,44)45/h5-6,9-10,12-13,15-16,24,26,28,36H,7-8,11,14,17-18H2,1-4H3,(H,47,52)/t24-,26+,28-/m0/s1
InChIKeyVCRVPFGECGCURQ-YIOBJHAYSA-N
MW819.28 g/mol
LogP8.57
Rot. Bonds14

About methyl 2-chloro-5-[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 2-chloro-5-[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 154628898) has the molecular formula C38H37ClF6N6O4Si and a molecular weight of 819.28 g/mol. Its IUPAC name is methyl 2-chloro-5-[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 2-chloro-5-[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 CID154628898
Molecular FormulaC38H37ClF6N6O4Si
Molecular Weight819.28 g/mol
Exact Mass818.22
IUPAC Namemethyl 2-chloro-5-[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)c1cc(-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)ccc1Cl
InChIInChI=1S/C38H37ClF6N6O4Si/c1-54-37(53)25-12-20(5-6-27(25)39)23-15-30-29(16-46-51(30)18-55-7-8-56(2,3)4)48-33(23)28(11-19-9-21(40)13-22(41)10-19)47-31(52)17-50-35-32(34(49-50)36(42)43)24-14-26(24)38(35,44)45/h5-6,9-10,12-13,15-16,24,26,28,36H,7-8,11,14,17-18H2,1-4H3,(H,47,52)/t24-,26+,28-/m0/s1
InChIKeyVCRVPFGECGCURQ-YIOBJHAYSA-N
XLogP8.57
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.28
LogP ≤ 58.57
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 2-chloro-5-[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 2-chloro-5-[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 2-chloro-5-[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 154628898) is methyl 2-chloro-5-[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 2-chloro-5-[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 2-chloro-5-[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)c1cc(-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)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[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 VCRVPFGECGCURQ-YIOBJHAYSA-N. The full InChI is InChI=1S/C38H37ClF6N6O4Si/c1-54-37(53)25-12-20(5-6-27(25)39)23-15-30-29(16-46-51(30)18-55-7-8-56(2,3)4)48-33(23)28(11-19-9-21(40)13-22(41)10-19)47-31(52)17-50-35-32(34(49-50)36(42)43)24-14-26(24)38(35,44)45/h5-6,9-10,12-13,15-16,24,26,28,36H,7-8,11,14,17-18H2,1-4H3,(H,47,52)/t24-,26+,28-/m0/s1.
What are the key properties of methyl 2-chloro-5-[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 2-chloro-5-[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 819.28 g/mol, XLogP of 8.57, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[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 154628898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).