3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

C70H81F10N11O3 — CID 167626047

About 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (PubChem CID 167626047) has the molecular formula C70H81F10N11O3 and a molecular weight of 1314.47 g/mol. Its IUPAC name is 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
• PubChem CID: 167626047
• Molecular Formula: C70H81F10N11O3
• Molecular Weight: 1314.47 g/mol
• Exact Mass: 1313.64
• IUPAC Name: 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
• SMILES: CCNc1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)CO)c(F)c1.CCNc1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)CO)c(F)n1.CCNc1ccc(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)CO)cn1
• InChI: InChI=1S/C24H27F4N3O.C23H26F4N4O.C23H28F2N4O/c1-4-29-15-9-18(26)21(19(27)10-15)23-22-17(16-6-5-14(25)8-20(16)30-22)7-13(2)31(23)11-24(3,28)12-32;1-4-28-18-9-16(25)19(22(26)30-18)21-20-15(14-6-5-13(24)8-17(14)29-20)7-12(2)31(21)10-23(3,27)11-32;1-4-26-20-8-5-15(11-27-20)22-21-18(17-7-6-16(24)10-19(17)28-21)9-14(2)29(22)12-23(3,25)13-30/h5-6,8-10,13,23,29-30,32H,4,7,11-12H2,1-3H3;5-6,8-9,12,21,29,32H,4,7,10-11H2,1-3H3,(H,28,30);5-8,10-11,14,22,28,30H,4,9,12-13H2,1-3H3,(H,26,27)
• InChIKey: NCPNOUUNZIAGFO-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 179.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1314.47
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

The IUPAC name of 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (CID 167626047) is 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.

What is the SMILES notation for 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

The canonical SMILES for 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is CCNc1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)CO)c(F)c1.CCNc1cc(F)c(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)CO)c(F)n1.CCNc1ccc(C2c3[nH]c4cc(F)ccc4c3CC(C)N2CC(C)(F)CO)cn1.

What is the InChIKey of 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

The InChIKey is NCPNOUUNZIAGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O.C23H26F4N4O.C23H28F2N4O/c1-4-29-15-9-18(26)21(19(27)10-15)23-22-17(16-6-5-14(25)8-20(16)30-22)7-13(2)31(23)11-24(3,28)12-32;1-4-28-18-9-16(25)19(22(26)30-18)21-20-15(14-6-5-13(24)8-17(14)29-20)7-12(2)31(21)10-23(3,27)11-32;1-4-26-20-8-5-15(11-27-20)22-21-18(17-7-6-16(24)10-19(17)28-21)9-14(2)29(22)12-23(3,25)13-30/h5-6,8-10,13,23,29-30,32H,4,7,11-12H2,1-3H3;5-6,8-9,12,21,29,32H,4,7,10-11H2,1-3H3,(H,28,30);5-8,10-11,14,22,28,30H,4,9,12-13H2,1-3H3,(H,26,27).

What are the key properties of 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol has a molecular weight of 1314.47 g/mol, XLogP of 13.73, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(ethylamino)-2,6-difluorophenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-2,4-difluoro-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-[6-(ethylamino)-3-pyridinyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is sourced from PubChem (CID 167626047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).