1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate

C95H95Cl2F5N18O15 — CID 158873098

About 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate

1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate (PubChem CID 158873098) has the molecular formula C95H95Cl2F5N18O15 and a molecular weight of 1894.81 g/mol. Its IUPAC name is 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate.

Molecular Properties

• Compound Name: 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate
• PubChem CID: 158873098
• Molecular Formula: C95H95Cl2F5N18O15
• Molecular Weight: 1894.81 g/mol
• Exact Mass: 1892.65
• IUPAC Name: 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate
• SMILES: CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(N3CCC3)cc2C1.CO.Clc1cc2c(cn1)CNC2.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cnc(N3CCC3)cc2C1.O=C(N1Cc2cnc(N3CCC3)cc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16FN3O6.C23H20FN5O3.C15H21N3O2.C12H15ClN2O2.C12H12F3N3O.C7H7ClN2.CH4O/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;24-18-4-2-15(3-5-18)19-6-7-21(29(31)32)20(26-19)11-23(30)28-13-16-10-22(27-8-1-9-27)25-12-17(16)14-28;1-15(2,3)20-14(19)18-9-11-7-13(17-5-4-6-17)16-8-12(11)10-18;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;13-12(14,15)11(19)18-6-8-4-10(17-2-1-3-17)16-5-9(8)7-18;8-7-1-5-2-9-3-6(5)4-10-7;1-2/h1-16H;2-7,10,12H,1,8-9,11,13-14H2;7-8H,4-6,9-10H2,1-3H3;4-5H,6-7H2,1-3H3;4-5H,1-3,6-7H2;1,4,9H,2-3H2;2H,1H3
• InChIKey: JCBYVLTWYMUIQV-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 374.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.81
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate?

The IUPAC name of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate (CID 158873098) is 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate.

What is the SMILES notation for 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate?

The canonical SMILES for 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate is CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(N3CCC3)cc2C1.CO.Clc1cc2c(cn1)CNC2.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1Cc2cnc(N3CCC3)cc2C1.O=C(N1Cc2cnc(N3CCC3)cc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate?

The InChIKey is JCBYVLTWYMUIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O6.C23H20FN5O3.C15H21N3O2.C12H15ClN2O2.C12H12F3N3O.C7H7ClN2.CH4O/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;24-18-4-2-15(3-5-18)19-6-7-21(29(31)32)20(26-19)11-23(30)28-13-16-10-22(27-8-1-9-27)25-12-17(16)14-28;1-15(2,3)20-14(19)18-9-11-7-13(17-5-4-6-17)16-8-12(11)10-18;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;13-12(14,15)11(19)18-6-8-4-10(17-2-1-3-17)16-5-9(8)7-18;8-7-1-5-2-9-3-6(5)4-10-7;1-2/h1-16H;2-7,10,12H,1,8-9,11,13-14H2;7-8H,4-6,9-10H2,1-3H3;4-5H,6-7H2,1-3H3;4-5H,1-3,6-7H2;1,4,9H,2-3H2;2H,1H3.

What are the key properties of 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate?

1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate has a molecular weight of 1894.81 g/mol, XLogP of 17.66, 12 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;1-[6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;tert-butyl 6-(azetidin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate is sourced from PubChem (CID 158873098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).