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

C25H30F3N7O3 — CID 136651549

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

3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide (PubChem CID 136651549) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
• PubChem CID: 136651549
• Molecular Formula: C25H30F3N7O3
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.24
• IUPAC Name: 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
• SMILES: Cc1ccc([C@H](Nc2nc3c(nc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)NCN3)C(C)(C)C)o1
• InChI: InChI=1S/C25H30F3N7O3/c1-12-7-10-15(38-12)18(24(2,3)4)32-22-21(33-19-20(34-22)30-11-29-19)31-14-9-8-13(25(26,27)28)16(17(14)36)23(37)35(5)6/h7-10,18,36H,11H2,1-6H3,(H2,29,31,33)(H2,30,32,34)/t18-/m0/s1
• InChIKey: MTNPFIFEXPNEMK-SFHVURJKSA-N
• XLogP: 5.54
• TPSA: 127.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide (CID 136651549) is 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide is Cc1ccc([C@H](Nc2nc3c(nc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)NCN3)C(C)(C)C)o1.

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

The InChIKey is MTNPFIFEXPNEMK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-12-7-10-15(38-12)18(24(2,3)4)32-22-21(33-19-20(34-22)30-11-29-19)31-14-9-8-13(25(26,27)28)16(17(14)36)23(37)35(5)6/h7-10,18,36H,11H2,1-6H3,(H2,29,31,33)(H2,30,32,34)/t18-/m0/s1.

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

3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide has a molecular weight of 533.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 136651549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).