2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide

C24H26F3N7O2 — CID 136628032

About 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide

2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide (PubChem CID 136628032) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide
• PubChem CID: 136628032
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide
• SMILES: CC[C@@H](Nc1nc2c(nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)NCN2)c1ccccc1
• InChI: InChI=1S/C24H26F3N7O2/c1-4-15(13-8-6-5-7-9-13)30-21-22(33-20-19(32-21)28-12-29-20)31-16-11-10-14(24(25,26)27)17(18(16)35)23(36)34(2)3/h5-11,15,35H,4,12H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t15-/m1/s1
• InChIKey: BZZKNQAOVVGWIG-OAHLLOKOSA-N
• XLogP: 5.00
• TPSA: 114.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide (CID 136628032) is 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide is CC[C@@H](Nc1nc2c(nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)NCN2)c1ccccc1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide?

The InChIKey is BZZKNQAOVVGWIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-4-15(13-8-6-5-7-9-13)30-21-22(33-20-19(32-21)28-12-29-20)31-16-11-10-14(24(25,26)27)17(18(16)35)23(36)34(2)3/h5-11,15,35H,4,12H2,1-3H3,(H2,28,30,32)(H2,29,31,33)/t15-/m1/s1.

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide?

2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-phenylpropyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 136628032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).