6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride

C86H105ClF6N12O7 — CID 167700268

About 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride

6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride (PubChem CID 167700268) has the molecular formula C86H105ClF6N12O7 and a molecular weight of 1568.30 g/mol. Its IUPAC name is 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride
• PubChem CID: 167700268
• Molecular Formula: C86H105ClF6N12O7
• Molecular Weight: 1568.30 g/mol
• Exact Mass: 1566.78
• IUPAC Name: 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride
• SMILES: CCc1cc2ncc(CN3CCN(C(=O)CCCCCOc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCC(=O)O)cc2F)N1CC(C)(C)F.Cl
• InChI: InChI=1S/C43H51F3N6O3.C28H33F3N2O3.C15H20N4O.ClH/c1-5-29-21-36-37(49-42(29)54)20-28(24-47-36)25-50-14-16-51(17-15-50)38(53)13-7-6-10-18-55-30-22-33(44)39(34(45)23-30)41-40-32(31-11-8-9-12-35(31)48-40)19-27(2)52(41)26-43(3,4)46;1-17-13-20-19-9-6-7-10-23(19)32-26(20)27(33(17)16-28(2,3)31)25-21(29)14-18(15-22(25)30)36-12-8-4-5-11-24(34)35;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;/h8-9,11-12,20-24,27,41,48H,5-7,10,13-19,25-26H2,1-4H3,(H,49,54);6-7,9-10,14-15,17,27,32H,4-5,8,11-13,16H2,1-3H3,(H,34,35);7-9,16H,2-6,10H2,1H3,(H,18,20);1H/t27-,41-;17-,27-;;/m11../s1
• InChIKey: VFINMIYBLIIOQK-RAMLXSOYSA-N
• XLogP: 15.48
• TPSA: 224.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.30
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride?

The IUPAC name of 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride (CID 167700268) is 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride.

What is the SMILES notation for 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride?

The canonical SMILES for 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride is CCc1cc2ncc(CN3CCN(C(=O)CCCCCOc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCC(=O)O)cc2F)N1CC(C)(C)F.Cl.

What is the InChIKey of 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride?

The InChIKey is VFINMIYBLIIOQK-RAMLXSOYSA-N. The full InChI is InChI=1S/C43H51F3N6O3.C28H33F3N2O3.C15H20N4O.ClH/c1-5-29-21-36-37(49-42(29)54)20-28(24-47-36)25-50-14-16-51(17-15-50)38(53)13-7-6-10-18-55-30-22-33(44)39(34(45)23-30)41-40-32(31-11-8-9-12-35(31)48-40)19-27(2)52(41)26-43(3,4)46;1-17-13-20-19-9-6-7-10-23(19)32-26(20)27(33(17)16-28(2,3)31)25-21(29)14-18(15-22(25)30)36-12-8-4-5-11-24(34)35;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;/h8-9,11-12,20-24,27,41,48H,5-7,10,13-19,25-26H2,1-4H3,(H,49,54);6-7,9-10,14-15,17,27,32H,4-5,8,11-13,16H2,1-3H3,(H,34,35);7-9,16H,2-6,10H2,1H3,(H,18,20);1H/t27-,41-;17-,27-;;/m11../s1.

What are the key properties of 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride?

6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride has a molecular weight of 1568.30 g/mol, XLogP of 15.48, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]hexanoic acid;7-[[4-[6-[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]hexanoyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 167700268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).