1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione

C102H86FN31O11 — CID 158466435

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 158466435) has the molecular formula C102H86FN31O11 and a molecular weight of 1941.01 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione
• PubChem CID: 158466435
• Molecular Formula: C102H86FN31O11
• Molecular Weight: 1941.01 g/mol
• Exact Mass: 1939.71
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccc5)ncnc4N3C)c12.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(ncnc4-c4ccccc4)C3)c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)CC1)c1ccccc1
• InChI: InChI=1S/C26H23N9O3.C26H22N8O3.C26H23N7O3.C24H18FN7O2/c1-15-31-14-34(32-15)25-22-20(19(38-3)12-28-25)18(11-27-22)23(36)26(37)35-10-9-17-21(16-7-5-4-6-8-16)29-13-30-24(17)33(35)2;1-15-31-14-34(32-15)25-23-21(20(37-2)11-28-25)18(10-27-23)24(35)26(36)33-9-8-17-19(12-33)29-13-30-22(17)16-6-4-3-5-7-16;1-16-30-15-33(31-16)25-23-21(20(36-3)14-29-25)19(13-28-23)24(34)26(35)32-11-9-18(10-12-32)22(27-2)17-7-5-4-6-8-17;1-26-20(15-5-3-2-4-6-15)16-7-10-31(11-8-16)24(34)22(33)17-13-27-21-19(17)18(25)14-28-23(21)32-12-9-29-30-32/h4-8,11-14,27H,9-10H2,1-3H3;3-7,10-11,13-14,27H,8-9,12H2,1-2H3;4-8,13-15,28H,9-12H2,1,3H3;2-6,9,12-14,27H,7-8,10-11H2
• InChIKey: HFUOVFLALYNVNZ-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 478.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.01
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?

The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione (CID 158466435) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?

The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccc5)ncnc4N3C)c12.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(ncnc4-c4ccccc4)C3)c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1)c1ccccc1.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OC)c23)CC1)c1ccccc1.

What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?

The InChIKey is HFUOVFLALYNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O3.C26H22N8O3.C26H23N7O3.C24H18FN7O2/c1-15-31-14-34(32-15)25-22-20(19(38-3)12-28-25)18(11-27-22)23(36)26(37)35-10-9-17-21(16-7-5-4-6-8-16)29-13-30-24(17)33(35)2;1-15-31-14-34(32-15)25-23-21(20(37-2)11-28-25)18(10-27-23)24(35)26(36)33-9-8-17-19(12-33)29-13-30-22(17)16-6-4-3-5-7-16;1-16-30-15-33(31-16)25-23-21(20(36-3)14-29-25)19(13-28-23)24(34)26(35)32-11-9-18(10-12-32)22(27-2)17-7-5-4-6-8-17;1-26-20(15-5-3-2-4-6-15)16-7-10-31(11-8-16)24(34)22(33)17-13-27-21-19(17)18(25)14-28-23(21)32-12-9-29-30-32/h4-8,11-14,27H,9-10H2,1-3H3;3-7,10-11,13-14,27H,8-9,12H2,1-2H3;4-8,13-15,28H,9-12H2,1,3H3;2-6,9,12-14,27H,7-8,10-11H2.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione?

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 1941.01 g/mol, XLogP of 12.24, 19 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]ethane-1,2-dione;1-[4-[isocyano(phenyl)methylidene]piperidin-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-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(1-methyl-5-phenyl-3,4-dihydropyrimido[4,5-c]pyridazin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 158466435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).