(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C20H22BrClFN5O4S — CID 170305417

IUPAC(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2CCOC(C)=O)N3C(=O)O)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C20H22BrClFN5O4S/c1-3-33-19-24-15-13(16(21)25-17(22)14(15)23)18(26-19)27-8-10-4-5-12(28(10)20(30)31)11(27)6-7-32-9(2)29/h10-12H,3-8H2,1-2H3,(H,30,31)/t10-,11-,12+/m1/s1
InChIKeyFCGWBFQOXOWBPM-UTUOFQBUSA-N
MW562.85 g/mol
LogP4.34
Rot. Bonds6

About (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170305417) has the molecular formula C20H22BrClFN5O4S and a molecular weight of 562.85 g/mol. Its IUPAC name is (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170305417
Molecular FormulaC20H22BrClFN5O4S
Molecular Weight562.85 g/mol
Exact Mass561.02
IUPAC Name(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2CCOC(C)=O)N3C(=O)O)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C20H22BrClFN5O4S/c1-3-33-19-24-15-13(16(21)25-17(22)14(15)23)18(26-19)27-8-10-4-5-12(28(10)20(30)31)11(27)6-7-32-9(2)29/h10-12H,3-8H2,1-2H3,(H,30,31)/t10-,11-,12+/m1/s1
InChIKeyFCGWBFQOXOWBPM-UTUOFQBUSA-N
XLogP4.34
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170305417) is (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCSc1nc(N2C[C@H]3CC[C@@H]([C@H]2CCOC(C)=O)N3C(=O)O)c2c(Br)nc(Cl)c(F)c2n1.
What is the InChIKey of (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FCGWBFQOXOWBPM-UTUOFQBUSA-N. The full InChI is InChI=1S/C20H22BrClFN5O4S/c1-3-33-19-24-15-13(16(21)25-17(22)14(15)23)18(26-19)27-8-10-4-5-12(28(10)20(30)31)11(27)6-7-32-9(2)29/h10-12H,3-8H2,1-2H3,(H,30,31)/t10-,11-,12+/m1/s1.
What are the key properties of (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 562.85 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-(2-acetyloxyethyl)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170305417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).