6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H23ClN8O2 — CID 172521637

About 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521637) has the molecular formula C25H23ClN8O2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521637
• Molecular Formula: C25H23ClN8O2
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.16
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCc4cnn(C)c4C3)c(C#N)nc2c1
• InChI: InChI=1S/C25H23ClN8O2/c1-13-8-16(14(2)29-17-4-5-21(26)31-23(17)25(35)36)22-18(9-13)30-19(10-27)24(32-22)34-7-6-15-11-28-33(3)20(15)12-34/h4-5,8-9,11,14,29H,6-7,12H2,1-3H3,(H,35,36)/t14-/m1/s1
• InChIKey: LHJFNDMFCDVHHB-CQSZACIVSA-N
• XLogP: 4.03
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	4.03
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-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521637) is 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-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-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCc4cnn(C)c4C3)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is LHJFNDMFCDVHHB-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-13-8-16(14(2)29-17-4-5-21(26)31-23(17)25(35)36)22-18(9-13)30-19(10-27)24(32-22)34-7-6-15-11-28-33(3)20(15)12-34/h4-5,8-9,11,14,29H,6-7,12H2,1-3H3,(H,35,36)/t14-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 502.97 g/mol, XLogP of 4.03, 5 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-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)quinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).