1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C98H93F2N37O13 — CID 158486141

About 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 158486141) has the molecular formula C98H93F2N37O13 and a molecular weight of 2035.06 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 158486141
• Molecular Formula: C98H93F2N37O13
• Molecular Weight: 2035.06 g/mol
• Exact Mass: 2033.77
• IUPAC Name: 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: CCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.CCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)CC1.COc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)c2[nH]ccc12.C[C@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CCN1c1nnnn1-c1ccccc1
• InChI: InChI=1S/C29H26N10O4.C24H26N8O4.C23H20FN11O2.C22H21FN8O3/c1-42-20-15-32-25(23-18(20)8-9-30-23)26-24-22(21(43-2)16-33-26)19(14-31-24)27(40)28(41)37-10-12-38(13-11-37)29-34-35-36-39(29)17-6-4-3-5-7-17;1-4-36-17-6-5-7-25-22(17)30-8-10-31(11-9-30)24(34)21(33)16-12-26-20-19(16)18(35-3)13-27-23(20)32-14-28-15(2)29-32;1-14-13-32(9-10-33(14)23-28-29-31-35(23)15-5-3-2-4-6-15)22(37)20(36)16-11-25-19-18(16)17(24)12-26-21(19)34-8-7-27-30-34;1-2-34-16-4-3-5-24-20(16)29-8-10-30(11-9-29)22(33)19(32)14-12-25-18-17(14)15(23)13-26-21(18)31-7-6-27-28-31/h3-9,14-16,30-31H,10-13H2,1-2H3;5-7,12-14,26H,4,8-11H2,1-3H3;2-8,11-12,14,25H,9-10,13H2,1H3;3-7,12-13,25H,2,8-11H2,1H3/t;;14-;/m..0./s1
• InChIKey: HICUHEYVWIOGRE-WDTXHIPTSA-N
• XLogP: 7.20
• TPSA: 557.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.06
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 158486141) is 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is CCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.CCOc1cccnc1N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)CC1.COc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(c5nnnn5-c5ccccc5)CC4)c[nH]c23)c2[nH]ccc12.C[C@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CCN1c1nnnn1-c1ccccc1.

What is the InChIKey of 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is HICUHEYVWIOGRE-WDTXHIPTSA-N. The full InChI is InChI=1S/C29H26N10O4.C24H26N8O4.C23H20FN11O2.C22H21FN8O3/c1-42-20-15-32-25(23-18(20)8-9-30-23)26-24-22(21(43-2)16-33-26)19(14-31-24)27(40)28(41)37-10-12-38(13-11-37)29-34-35-36-39(29)17-6-4-3-5-7-17;1-4-36-17-6-5-7-25-22(17)30-8-10-31(11-9-30)24(34)21(33)16-12-26-20-19(16)18(35-3)13-27-23(20)32-14-28-15(2)29-32;1-14-13-32(9-10-33(14)23-28-29-31-35(23)15-5-3-2-4-6-15)22(37)20(36)16-11-25-19-18(16)17(24)12-26-21(19)34-8-7-27-30-34;1-2-34-16-4-3-5-24-20(16)29-8-10-30(11-9-29)22(33)19(32)14-12-25-18-17(14)15(23)13-26-21(18)31-7-6-27-28-31/h3-9,14-16,30-31H,10-13H2,1-2H3;5-7,12-14,26H,4,8-11H2,1-3H3;2-8,11-12,14,25H,9-10,13H2,1H3;3-7,12-13,25H,2,8-11H2,1H3/t;;14-;/m..0./s1.

What are the key properties of 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 2035.06 g/mol, XLogP of 7.20, 25 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-[4-methoxy-7-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 158486141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).