(5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C19H17BrFIN4O2S — CID 175983990

About (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 175983990) has the molecular formula C19H17BrFIN4O2S and a molecular weight of 591.24 g/mol. Its IUPAC name is (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• PubChem CID: 175983990
• Molecular Formula: C19H17BrFIN4O2S
• Molecular Weight: 591.24 g/mol
• Exact Mass: 589.93
• IUPAC Name: (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• SMILES: CSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2C3CC2N(C(=O)O)C3)c1I
• InChI: InChI=1S/C19H17BrFIN4O2S/c1-29-18-14(22)17(24-15-9-6-11(15)26(7-9)19(27)28)10-5-8(3-2-4-23)12(20)13(21)16(10)25-18/h5,9,11,15H,2-3,6-7H2,1H3,(H,24,25)(H,27,28)/t9?,11?,15-/m0/s1
• InChIKey: TVJLQOKDQJUCIP-ZPCPWSMKSA-N
• XLogP: 5.08
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.24
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The IUPAC name of (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 175983990) is (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

What is the SMILES notation for (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The canonical SMILES for (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2C3CC2N(C(=O)O)C3)c1I.

What is the InChIKey of (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The InChIKey is TVJLQOKDQJUCIP-ZPCPWSMKSA-N. The full InChI is InChI=1S/C19H17BrFIN4O2S/c1-29-18-14(22)17(24-15-9-6-11(15)26(7-9)19(27)28)10-5-8(3-2-4-23)12(20)13(21)16(10)25-18/h5,9,11,15H,2-3,6-7H2,1H3,(H,24,25)(H,27,28)/t9?,11?,15-/m0/s1.

What are the key properties of (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

(5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 591.24 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-iodo-2-methylsulfanylquinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 175983990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).