tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate

C39H52F3N3O5Si — CID 159289051

IUPACtert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
SMILESC[C@H]1CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(OCC(C)(C)O)cc3F)n2)C[C@H]2C(C(=O)OC(C)(C)C)[Si](C)(C(C)(C)C)O[C@H]12
InChIInChI=1S/C39H52F3N3O5Si/c1-23-20-45(21-27-34(23)50-51(10,38(5,6)7)35(27)36(46)49-37(2,3)4)31-15-16-43-19-24(31)11-12-25-13-14-28(40)33(44-25)32-29(41)17-26(18-30(32)42)48-22-39(8,9)47/h13-19,23,27,34-35,47H,11-12,20-22H2,1-10H3/t23-,27+,34+,35?,51?/m0/s1
InChIKeyKZWLCVSCWPQDOB-INNFCWECSA-N
MW727.94 g/mol
LogP8.05
Rot. Bonds9

About tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate

tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate (PubChem CID 159289051) has the molecular formula C39H52F3N3O5Si and a molecular weight of 727.94 g/mol. Its IUPAC name is tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
PubChem CID159289051
Molecular FormulaC39H52F3N3O5Si
Molecular Weight727.94 g/mol
Exact Mass727.36
IUPAC Nametert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
SMILESC[C@H]1CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(OCC(C)(C)O)cc3F)n2)C[C@H]2C(C(=O)OC(C)(C)C)[Si](C)(C(C)(C)C)O[C@H]12
InChIInChI=1S/C39H52F3N3O5Si/c1-23-20-45(21-27-34(23)50-51(10,38(5,6)7)35(27)36(46)49-37(2,3)4)31-15-16-43-19-24(31)11-12-25-13-14-28(40)33(44-25)32-29(41)17-26(18-30(32)42)48-22-39(8,9)47/h13-19,23,27,34-35,47H,11-12,20-22H2,1-10H3/t23-,27+,34+,35?,51?/m0/s1
InChIKeyKZWLCVSCWPQDOB-INNFCWECSA-N
XLogP8.05
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,7S,7aR)-2-tert-butyl-2,7-dimethyl-5-[3-[2-oxo-2-[7-[3-(trifluoromethyl)pyrrolidin-1-yl]quinolin-2-yl]ethyl]-4-pyridinyl]-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate
CID 160618017
3-[4-[6-[2-[4-[(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]oxolan-3-ol
CID 148565879
(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine
CID 153220275
[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane
CID 147171809
(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol
CID 158913854
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 161192057
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone
CID 157461798
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 140763593
methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 158869846
tert-butyl N-[(3R,4R,5S)-1-[3-[[6-[4-(2-cyanopropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]carbamate
CID 129206761
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655474
tert-butyl N-[1-[3-[[6-[2,6-difluoro-4-(3-hydroxyoxolan-3-yl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199454

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate (CID 159289051) is tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate is C[C@H]1CN(c2ccncc2CCc2ccc(F)c(-c3c(F)cc(OCC(C)(C)O)cc3F)n2)C[C@H]2C(C(=O)OC(C)(C)C)[Si](C)(C(C)(C)C)O[C@H]12.
What is the InChIKey of tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is KZWLCVSCWPQDOB-INNFCWECSA-N. The full InChI is InChI=1S/C39H52F3N3O5Si/c1-23-20-45(21-27-34(23)50-51(10,38(5,6)7)35(27)36(46)49-37(2,3)4)31-15-16-43-19-24(31)11-12-25-13-14-28(40)33(44-25)32-29(41)17-26(18-30(32)42)48-22-39(8,9)47/h13-19,23,27,34-35,47H,11-12,20-22H2,1-10H3/t23-,27+,34+,35?,51?/m0/s1.
What are the key properties of tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate?
tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 727.94 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7S,7aR)-2-tert-butyl-5-[3-[2-[6-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-2,7-dimethyl-3,3a,4,6,7,7a-hexahydrooxasilolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 159289051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).