2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C28H28F2N6O3 — CID 172521293

About 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521293) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521293
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(C(=O)C[C@@H]4CC4(F)F)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C28H28F2N6O3/c1-16-11-20(17(2)32-21-6-4-3-5-19(21)27(38)39)25-22(12-16)33-23(15-31)26(34-25)36-9-7-35(8-10-36)24(37)13-18-14-28(18,29)30/h3-6,11-12,17-18,32H,7-10,13-14H2,1-2H3,(H,38,39)/t17-,18-/m1/s1
• InChIKey: CCRHKCLAPRZSSA-QZTJIDSGSA-N
• XLogP: 4.38
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521293) is 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(C(=O)C[C@@H]4CC4(F)F)CC3)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is CCRHKCLAPRZSSA-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-16-11-20(17(2)32-21-6-4-3-5-19(21)27(38)39)25-22(12-16)33-23(15-31)26(34-25)36-9-7-35(8-10-36)24(37)13-18-14-28(18,29)30/h3-6,11-12,17-18,32H,7-10,13-14H2,1-2H3,(H,38,39)/t17-,18-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 534.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-3-[4-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]piperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).