tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H25ClF3N5O4S — CID 167494892

IUPACtert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@H](C(F)F)[C@H]3NC[C@@H]4CC[C@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C21H25ClF3N5O4S/c1-21(2,3)34-20(32)30-8-5-6-9(30)12(26-7-8)14(16(24)25)33-18-10-13(11(23)15(22)28-18)27-19(35-4)29-17(10)31/h8-9,12,14,16,26H,5-7H2,1-4H3,(H,27,29,31)/t8-,9+,12-,14-/m0/s1
InChIKeyGDZHJFLNTUMODT-NVVZYBJKSA-N
MW535.98 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167494892) has the molecular formula C21H25ClF3N5O4S and a molecular weight of 535.98 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167494892
Molecular FormulaC21H25ClF3N5O4S
Molecular Weight535.98 g/mol
Exact Mass535.13
IUPAC Nametert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCSc1nc2c(F)c(Cl)nc(O[C@H](C(F)F)[C@H]3NC[C@@H]4CC[C@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C21H25ClF3N5O4S/c1-21(2,3)34-20(32)30-8-5-6-9(30)12(26-7-8)14(16(24)25)33-18-10-13(11(23)15(22)28-18)27-19(35-4)29-17(10)31/h8-9,12,14,16,26H,5-7H2,1-4H3,(H,27,29,31)/t8-,9+,12-,14-/m0/s1
InChIKeyGDZHJFLNTUMODT-NVVZYBJKSA-N
XLogP3.58
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167494892) is tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CSc1nc2c(F)c(Cl)nc(O[C@H](C(F)F)[C@H]3NC[C@@H]4CC[C@H]3N4C(=O)OC(C)(C)C)c2c(=O)[nH]1.
What is the InChIKey of tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GDZHJFLNTUMODT-NVVZYBJKSA-N. The full InChI is InChI=1S/C21H25ClF3N5O4S/c1-21(2,3)34-20(32)30-8-5-6-9(30)12(26-7-8)14(16(24)25)33-18-10-13(11(23)15(22)28-18)27-19(35-4)29-17(10)31/h8-9,12,14,16,26H,5-7H2,1-4H3,(H,27,29,31)/t8-,9+,12-,14-/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 535.98 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167494892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).