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

C19H20BrClFN5O2S — CID 170305354

IUPAC(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O
InChIInChI=1S/C19H20BrClFN5O2S/c1-4-30-18-23-13-11(15(20)24-16(21)12(13)22)17(25-18)26-7-9-5-6-10(14(26)8(2)3)27(9)19(28)29/h9-10,14H,2,4-7H2,1,3H3,(H,28,29)/t9-,10+,14+/m1/s1
InChIKeyRAQVREIPAKTEHI-BFVZDQMLSA-N
MW516.82 g/mol
LogP4.97
Rot. Bonds4

About (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170305354) has the molecular formula C19H20BrClFN5O2S and a molecular weight of 516.82 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-prop-1-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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID170305354
Molecular FormulaC19H20BrClFN5O2S
Molecular Weight516.82 g/mol
Exact Mass515.02
IUPAC Name(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC=C(C)[C@H]1[C@@H]2CC[C@H](CN1c1nc(SCC)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)O
InChIInChI=1S/C19H20BrClFN5O2S/c1-4-30-18-23-13-11(15(20)24-16(21)12(13)22)17(25-18)26-7-9-5-6-10(14(26)8(2)3)27(9)19(28)29/h9-10,14H,2,4-7H2,1,3H3,(H,28,29)/t9-,10+,14+/m1/s1
InChIKeyRAQVREIPAKTEHI-BFVZDQMLSA-N
XLogP4.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 54.97
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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-prop-1-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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170305354) is (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-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-prop-1-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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C=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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is RAQVREIPAKTEHI-BFVZDQMLSA-N. The full InChI is InChI=1S/C19H20BrClFN5O2S/c1-4-30-18-23-13-11(15(20)24-16(21)12(13)22)17(25-18)26-7-9-5-6-10(14(26)8(2)3)27(9)19(28)29/h9-10,14H,2,4-7H2,1,3H3,(H,28,29)/t9-,10+,14+/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-prop-1-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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 516.82 g/mol, XLogP of 4.97, 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-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170305354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).