ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole

C87H79F3N22O5 — CID 159989826

About ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole

ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 159989826) has the molecular formula C87H79F3N22O5 and a molecular weight of 1569.73 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole
• PubChem CID: 159989826
• Molecular Formula: C87H79F3N22O5
• Molecular Weight: 1569.73 g/mol
• Exact Mass: 1568.66
• IUPAC Name: ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole
• SMILES: CCOC(=O)CC1(c2cnn(C)c2)N[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)Cc2c1[nH]c1ccccc21.CCOC(=O)c1cccc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)n1.CCn1cc(C2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
• InChI: InChI=1S/C32H28FN7O2.C28H27FN6O2.C27H24FN9O/c1-3-42-31(41)25-9-6-10-28(36-25)32(20-16-35-40(2)18-20)29-23(22-7-4-5-8-24(22)37-29)15-26(39-32)30-34-17-27(38-30)19-11-13-21(33)14-12-19;1-3-37-25(36)13-28(18-14-31-35(2)16-18)26-21(20-6-4-5-7-22(20)32-26)12-23(34-28)27-30-15-24(33-27)17-8-10-19(29)11-9-17;1-3-37-14-16(11-31-37)27(26-36-35-15(2)38-26)24-19(18-6-4-5-7-20(18)32-24)10-22(34-27)25-30-13-23(33-25)21-9-8-17(28)12-29-21/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,34,38);4-11,14-16,23,32,34H,3,12-13H2,1-2H3,(H,30,33);4-9,11-14,22,32,34H,3,10H2,1-2H3,(H,30,33)/t26-,32?;23-,28?;22-,27?/m111/s1
• InChIKey: OGUQTLMQISCROD-OXPYIVFZSA-N
• XLogP: 13.87
• TPSA: 340.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.73
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?

The IUPAC name of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole (CID 159989826) is ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole.

What is the SMILES notation for ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?

The canonical SMILES for ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole is CCOC(=O)CC1(c2cnn(C)c2)N[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)Cc2c1[nH]c1ccccc21.CCOC(=O)c1cccc(C2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)n1.CCn1cc(C2(c3nnc(C)o3)N[C@@H](c3ncc(-c4ccc(F)cn4)[nH]3)Cc3c2[nH]c2ccccc32)cn1.

What is the InChIKey of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?

The InChIKey is OGUQTLMQISCROD-OXPYIVFZSA-N. The full InChI is InChI=1S/C32H28FN7O2.C28H27FN6O2.C27H24FN9O/c1-3-42-31(41)25-9-6-10-28(36-25)32(20-16-35-40(2)18-20)29-23(22-7-4-5-8-24(22)37-29)15-26(39-32)30-34-17-27(38-30)19-11-13-21(33)14-12-19;1-3-37-25(36)13-28(18-14-31-35(2)16-18)26-21(20-6-4-5-7-22(20)32-26)12-23(34-28)27-30-15-24(33-27)17-8-10-19(29)11-9-17;1-3-37-14-16(11-31-37)27(26-36-35-15(2)38-26)24-19(18-6-4-5-7-20(18)32-24)10-22(34-27)25-30-13-23(33-25)21-9-8-17(28)12-29-21/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,34,38);4-11,14-16,23,32,34H,3,12-13H2,1-2H3,(H,30,33);4-9,11-14,22,32,34H,3,10H2,1-2H3,(H,30,33)/t26-,32?;23-,28?;22-,27?/m111/s1.

What are the key properties of ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole?

ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 1569.73 g/mol, XLogP of 13.87, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetate;ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate;2-[(3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 159989826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).