tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H40BrClF3N5O3SSi — CID 169315489

IUPACtert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](O[Si](CC)(CC)CC)C(F)F)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C28H40BrClF3N5O3SSi/c1-8-42-26-34-19-17(22(29)35-23(30)18(19)31)25(36-26)37-14-15-12-13-16(38(15)27(39)40-28(5,6)7)20(37)21(24(32)33)41-43(9-2,10-3)11-4/h15-16,20-21,24H,8-14H2,1-7H3/t15-,16+,20+,21+/m1/s1
InChIKeyYBDJLOTUDDGWKB-ALGWMNEGSA-N
MW727.16 g/mol
LogP8.30
Rot. Bonds10

About tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315489) has the molecular formula C28H40BrClF3N5O3SSi and a molecular weight of 727.16 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169315489
Molecular FormulaC28H40BrClF3N5O3SSi
Molecular Weight727.16 g/mol
Exact Mass725.14
IUPAC Nametert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](O[Si](CC)(CC)CC)C(F)F)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C28H40BrClF3N5O3SSi/c1-8-42-26-34-19-17(22(29)35-23(30)18(19)31)25(36-26)37-14-15-12-13-16(38(15)27(39)40-28(5,6)7)20(37)21(24(32)33)41-43(9-2,10-3)11-4/h15-16,20-21,24H,8-14H2,1-7H3/t15-,16+,20+,21+/m1/s1
InChIKeyYBDJLOTUDDGWKB-ALGWMNEGSA-N
XLogP8.30
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.16
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166540959
tert-butyl (1S,5R)-2-[(E)-but-2-en-2-yl]-3-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169254893
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-but-2-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314953
tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169314996
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169314997
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-ethenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315076
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315087
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-prop-1-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315103
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-triethylsilyloxypropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315108
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315131
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315247
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315489) is tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2[C@H](O[Si](CC)(CC)CC)C(F)F)N3C(=O)OC(C)(C)C)c2c(Br)nc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YBDJLOTUDDGWKB-ALGWMNEGSA-N. The full InChI is InChI=1S/C28H40BrClF3N5O3SSi/c1-8-42-26-34-19-17(22(29)35-23(30)18(19)31)25(36-26)37-14-15-12-13-16(38(15)27(39)40-28(5,6)7)20(37)21(24(32)33)41-43(9-2,10-3)11-4/h15-16,20-21,24H,8-14H2,1-7H3/t15-,16+,20+,21+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 727.16 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-2,2-difluoro-1-triethylsilyloxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).