3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C43H47F3N10O2 — CID 155308238

About 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 155308238) has the molecular formula C43H47F3N10O2 and a molecular weight of 792.91 g/mol. Its IUPAC name is 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

• Compound Name: 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
• PubChem CID: 155308238
• Molecular Formula: C43H47F3N10O2
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.38
• IUPAC Name: 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
• SMILES: CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn(CCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)n4)nc3C)nc21
• InChI: InChI=1S/C43H47F3N10O2/c1-6-55-36(57)22-48-41-42(55)52-35(21-47-41)28-14-15-34(50-26(28)3)40-49-24-54(53-40)16-10-7-11-17-58-27-19-31(44)37(32(45)20-27)39-38-30(29-12-8-9-13-33(29)51-38)18-25(2)56(39)23-43(4,5)46/h8-9,12-15,19-21,24-25,39,51H,6-7,10-11,16-18,22-23H2,1-5H3,(H,47,48)/t25-,39-/m1/s1
• InChIKey: MQNHJYKYCBYUAR-IWIKFHKFSA-N
• XLogP: 7.98
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?

The IUPAC name of 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 155308238) is 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

What is the SMILES notation for 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?

The canonical SMILES for 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn(CCCCCOc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)n4)nc3C)nc21.

What is the InChIKey of 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?

The InChIKey is MQNHJYKYCBYUAR-IWIKFHKFSA-N. The full InChI is InChI=1S/C43H47F3N10O2/c1-6-55-36(57)22-48-41-42(55)52-35(21-47-41)28-14-15-34(50-26(28)3)40-49-24-54(53-40)16-10-7-11-17-58-27-19-31(44)37(32(45)20-27)39-38-30(29-12-8-9-13-33(29)51-38)18-25(2)56(39)23-43(4,5)46/h8-9,12-15,19-21,24-25,39,51H,6-7,10-11,16-18,22-23H2,1-5H3,(H,47,48)/t25-,39-/m1/s1.

What are the key properties of 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?

3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 792.91 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-1,2,4-triazol-3-yl]-2-methyl-3-pyridinyl]-5-ethyl-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 155308238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).