2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C27H27F2N5O2 — CID 172521702

About 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521702) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521702
• Molecular Formula: C27H27F2N5O2
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CCCC(C3)C4(F)F)c(C#N)nc2c1
• InChI: InChI=1S/C27H27F2N5O2/c1-15-10-20(16(2)31-21-9-4-3-8-19(21)26(35)36)24-22(11-15)32-23(12-30)25(33-24)34-13-17-6-5-7-18(14-34)27(17,28)29/h3-4,8-11,16-18,31H,5-7,13-14H2,1-2H3,(H,35,36)/t16-,17?,18?/m1/s1
• InChIKey: OBNHLDDTIOAWBY-WWDZGPRUSA-N
• XLogP: 5.55
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521702) is 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CC4CCCC(C3)C4(F)F)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is OBNHLDDTIOAWBY-WWDZGPRUSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-15-10-20(16(2)31-21-9-4-3-8-19(21)26(35)36)24-22(11-15)32-23(12-30)25(33-24)34-13-17-6-5-7-18(14-34)27(17,28)29/h3-4,8-11,16-18,31H,5-7,13-14H2,1-2H3,(H,35,36)/t16-,17?,18?/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 491.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-3-(9,9-difluoro-3-azabicyclo[3.3.1]nonan-3-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).