6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C29H29ClN8O2 — CID 172521794

About 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521794) has the molecular formula C29H29ClN8O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521794
• Molecular Formula: C29H29ClN8O2
• Molecular Weight: 557.06 g/mol
• Exact Mass: 556.21
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3C4CCC3CC(c3ccn(C)n3)C4)c(C#N)nc2c1
• InChI: InChI=1S/C29H29ClN8O2/c1-15-10-20(16(2)32-22-6-7-25(30)34-27(22)29(39)40)26-23(11-15)33-24(14-31)28(35-26)38-18-4-5-19(38)13-17(12-18)21-8-9-37(3)36-21/h6-11,16-19,32H,4-5,12-13H2,1-3H3,(H,39,40)/t16-,17?,18?,19?/m1/s1
• InChIKey: XGMDAHNFANRLPQ-WYEIJNPQSA-N
• XLogP: 5.38
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.06
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521794) is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3C4CCC3CC(c3ccn(C)n3)C4)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is XGMDAHNFANRLPQ-WYEIJNPQSA-N. The full InChI is InChI=1S/C29H29ClN8O2/c1-15-10-20(16(2)32-22-6-7-25(30)34-27(22)29(39)40)26-23(11-15)33-24(14-31)28(35-26)38-18-4-5-19(38)13-17(12-18)21-8-9-37(3)36-21/h6-11,16-19,32H,4-5,12-13H2,1-3H3,(H,39,40)/t16-,17?,18?,19?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 557.06 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).