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

C20H22BrClFN5O2S — CID 174143042

IUPAC(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O
InChIInChI=1S/C20H22BrClFN5O2S/c1-4-9(3)15-11-7-6-10(28(11)20(29)30)8-27(15)18-12-14(24-19(26-18)31-5-2)13(23)17(22)25-16(12)21/h4,10-11,15H,5-8H2,1-3H3,(H,29,30)/t10-,11+,15+/m1/s1
InChIKeyINXFNMNLQBMZDK-ZETOZRRWSA-N
MW530.85 g/mol
LogP5.36
Rot. Bonds4

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

(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174143042) has the molecular formula C20H22BrClFN5O2S and a molecular weight of 530.85 g/mol. Its IUPAC name is (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174143042
Molecular FormulaC20H22BrClFN5O2S
Molecular Weight530.85 g/mol
Exact Mass529.04
IUPAC Name(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O
InChIInChI=1S/C20H22BrClFN5O2S/c1-4-9(3)15-11-7-6-10(28(11)20(29)30)8-27(15)18-12-14(24-19(26-18)31-5-2)13(23)17(22)25-16(12)21/h4,10-11,15H,5-8H2,1-3H3,(H,29,30)/t10-,11+,15+/m1/s1
InChIKeyINXFNMNLQBMZDK-ZETOZRRWSA-N
XLogP5.36
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.85
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-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,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174143042) is (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O.
What is the InChIKey of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is INXFNMNLQBMZDK-ZETOZRRWSA-N. The full InChI is InChI=1S/C20H22BrClFN5O2S/c1-4-9(3)15-11-7-6-10(28(11)20(29)30)8-27(15)18-12-14(24-19(26-18)31-5-2)13(23)17(22)25-16(12)21/h4,10-11,15H,5-8H2,1-3H3,(H,29,30)/t10-,11+,15+/m1/s1.
What are the key properties of (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 530.85 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174143042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).