tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane

C36H40F2N4OSi — CID 142335589

IUPACtert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane
SMILESCc1ccc([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(F)(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc1
InChIInChI=1S/C36H40F2N4OSi/c1-25-16-18-33(39-21-25)34-29-17-19-32-31(22-40-41-32)30(29)20-26(2)42(34)23-36(37,38)24-43-44(35(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-19,21-22,26,34H,20,23-24H2,1-5H3,(H,40,41)/t26-,34+/m1/s1
InChIKeyAXXZNPPBFCHWMD-SFRLIIPVSA-N
MW610.83 g/mol
LogP6.81
Rot. Bonds8

About tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane

tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane (PubChem CID 142335589) has the molecular formula C36H40F2N4OSi and a molecular weight of 610.83 g/mol. Its IUPAC name is tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane
PubChem CID142335589
Molecular FormulaC36H40F2N4OSi
Molecular Weight610.83 g/mol
Exact Mass610.29
IUPAC Nametert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane
SMILESCc1ccc([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(F)(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc1
InChIInChI=1S/C36H40F2N4OSi/c1-25-16-18-33(39-21-25)34-29-17-19-32-31(22-40-41-32)30(29)20-26(2)42(34)23-36(37,38)24-43-44(35(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-19,21-22,26,34H,20,23-24H2,1-5H3,(H,40,41)/t26-,34+/m1/s1
InChIKeyAXXZNPPBFCHWMD-SFRLIIPVSA-N
XLogP6.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 134453558
[3-[(1S,3R)-1-[5-(azetidin-3-ylmethyl)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950876
[3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 157046211
(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 167478847
(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 162663818
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 163736386
[3-[(1S,3R)-1-[4-(azetidin-3-yloxy)-1,3-thiazol-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropoxy]-tert-butyl-diphenylsilane
CID 170950792
5-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3R)-piperidin-3-yl]-1,3-thiazol-2-amine
CID 170950931
tert-butyl 3-[[2-[(1S,3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazol-5-yl]methyl]azetidine-1-carboxylate
CID 170950822
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134477448
N-[4-[(3R)-2-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-3-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-1-yl]-3,5-difluorophenyl]azetidin-3-amine
CID 140830271
6-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-2,2-dideuterio-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]pyridin-3-amine
CID 165147547

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane (CID 142335589) is tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane is Cc1ccc([C@@H]2c3ccc4[nH]ncc4c3C[C@@H](C)N2CC(F)(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc1.
What is the InChIKey of tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane?
The InChIKey is AXXZNPPBFCHWMD-SFRLIIPVSA-N. The full InChI is InChI=1S/C36H40F2N4OSi/c1-25-16-18-33(39-21-25)34-29-17-19-32-31(22-40-41-32)30(29)20-26(2)42(34)23-36(37,38)24-43-44(35(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-19,21-22,26,34H,20,23-24H2,1-5H3,(H,40,41)/t26-,34+/m1/s1.
What are the key properties of tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane?
tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane has a molecular weight of 610.83 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,2-difluoro-3-[(6S,8R)-8-methyl-6-(5-methyl-2-pyridinyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 142335589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).