2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid

C28H29N7O2 — CID 172521991

About 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521991) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521991
• Molecular Formula: C28H29N7O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccn(C)n4)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C28H29N7O2/c1-17-14-21(18(2)30-23-7-5-4-6-20(23)28(36)37)26-24(15-17)31-25(16-29)27(32-26)35-12-8-19(9-13-35)22-10-11-34(3)33-22/h4-7,10-11,14-15,18-19,30H,8-9,12-13H2,1-3H3,(H,36,37)/t18-/m1/s1
• InChIKey: SLMFBESRMRKISN-GOSISDBHSA-N
• XLogP: 4.80
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521991) is 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccn(C)n4)CC3)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is SLMFBESRMRKISN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-17-14-21(18(2)30-23-7-5-4-6-20(23)28(36)37)26-24(15-17)31-25(16-29)27(32-26)35-12-8-19(9-13-35)22-10-11-34(3)33-22/h4-7,10-11,14-15,18-19,30H,8-9,12-13H2,1-3H3,(H,36,37)/t18-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 495.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).