6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C34H26ClN9O2 — CID 172521805

About 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521805) has the molecular formula C34H26ClN9O2 and a molecular weight of 628.10 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521805
• Molecular Formula: C34H26ClN9O2
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.19
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(C#N)c5cc(C#N)ccc45)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C34H26ClN9O2/c1-19-13-24(20(2)39-26-6-8-30(35)41-32(26)34(45)46)31-27(14-19)40-28(18-38)33(42-31)44-11-9-43(10-12-44)29-7-4-22(17-37)25-15-21(16-36)3-5-23(25)29/h3-8,13-15,20,39H,9-12H2,1-2H3,(H,45,46)/t20-/m1/s1
• InChIKey: PWBLPVVKUJDLDB-HXUWFJFHSA-N
• XLogP: 5.95
• TPSA: 165.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521805) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(C#N)c5cc(C#N)ccc45)CC3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is PWBLPVVKUJDLDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H26ClN9O2/c1-19-13-24(20(2)39-26-6-8-30(35)41-32(26)34(45)46)31-27(14-19)40-28(18-38)33(42-31)44-11-9-43(10-12-44)29-7-4-22(17-37)25-15-21(16-36)3-5-23(25)29/h3-8,13-15,20,39H,9-12H2,1-2H3,(H,45,46)/t20-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 628.10 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(4,6-dicyanonaphthalen-1-yl)piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).