tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol

C84H83Cl3F3N15O6Si — CID 159859320

IUPACtert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol
SMILESCOc1cc(-c2nnc3n(C(CO)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(-c2nnc3n(C(CO[Si](C)(C)C(C)(C)C)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(-c2nnc3n([C@H](CO)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C32H37ClFN5O2Si.2C26H23ClFN5O2/c1-20-11-23(13-25(34)12-20)28(18-41-42(7,8)32(3,4)5)39-17-24(33)15-26-30(36-37-31(26)39)22-9-10-27(29(14-22)40-6)38-16-21(2)35-19-38;2*1-15-6-18(8-20(28)7-15)23(13-34)33-12-19(27)10-21-25(30-31-26(21)33)17-4-5-22(24(9-17)35-3)32-11-16(2)29-14-32/h9-17,19,28H,18H2,1-8H3;2*4-12,14,23,34H,13H2,1-3H3/t;23-;/m.1./s1
InChIKeyNQXXKJXRYZGELO-JCBDGKQDSA-N
MW1590.13 g/mol
LogP18.74
Rot. Bonds20

About tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol

tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol (PubChem CID 159859320) has the molecular formula C84H83Cl3F3N15O6Si and a molecular weight of 1590.13 g/mol. Its IUPAC name is tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol.

Molecular Properties

Compound Nametert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol
PubChem CID159859320
Molecular FormulaC84H83Cl3F3N15O6Si
Molecular Weight1590.13 g/mol
Exact Mass1587.54
IUPAC Nametert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol
SMILESCOc1cc(-c2nnc3n(C(CO)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(-c2nnc3n(C(CO[Si](C)(C)C(C)(C)C)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(-c2nnc3n([C@H](CO)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C32H37ClFN5O2Si.2C26H23ClFN5O2/c1-20-11-23(13-25(34)12-20)28(18-41-42(7,8)32(3,4)5)39-17-24(33)15-26-30(36-37-31(26)39)22-9-10-27(29(14-22)40-6)38-16-21(2)35-19-38;2*1-15-6-18(8-20(28)7-15)23(13-34)33-12-19(27)10-21-25(30-31-26(21)33)17-4-5-22(24(9-17)35-3)32-11-16(2)29-14-32/h9-17,19,28H,18H2,1-8H3;2*4-12,14,23,34H,13H2,1-3H3/t;23-;/m.1./s1
InChIKeyNQXXKJXRYZGELO-JCBDGKQDSA-N
XLogP18.74
TPSA222.97 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.13
LogP ≤ 518.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol?
The IUPAC name of tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol (CID 159859320) is tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol.
What is the SMILES notation for tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol?
The canonical SMILES for tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol is COc1cc(-c2nnc3n(C(CO)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(-c2nnc3n(C(CO[Si](C)(C)C(C)(C)C)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.COc1cc(-c2nnc3n([C@H](CO)c4cc(C)cc(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol?
The InChIKey is NQXXKJXRYZGELO-JCBDGKQDSA-N. The full InChI is InChI=1S/C32H37ClFN5O2Si.2C26H23ClFN5O2/c1-20-11-23(13-25(34)12-20)28(18-41-42(7,8)32(3,4)5)39-17-24(33)15-26-30(36-37-31(26)39)22-9-10-27(29(14-22)40-6)38-16-21(2)35-19-38;2*1-15-6-18(8-20(28)7-15)23(13-34)33-12-19(27)10-21-25(30-31-26(21)33)17-4-5-22(24(9-17)35-3)32-11-16(2)29-14-32/h9-17,19,28H,18H2,1-8H3;2*4-12,14,23,34H,13H2,1-3H3/t;23-;/m.1./s1.
What are the key properties of tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol?
tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol has a molecular weight of 1590.13 g/mol, XLogP of 18.74, 20 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethoxy]-dimethylsilane;(2S)-2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol;2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3-fluoro-5-methylphenyl)ethanol is sourced from PubChem (CID 159859320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).