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

C104H113ClF5N17O15 — CID 160534493

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

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 160534493) has the molecular formula C104H113ClF5N17O15 and a molecular weight of 1971.59 g/mol. Its IUPAC name is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone
• PubChem CID: 160534493
• Molecular Formula: C104H113ClF5N17O15
• Molecular Weight: 1971.59 g/mol
• Exact Mass: 1969.82
• IUPAC Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.CC1=CCN(C)CC1.CN1CC=C(c2cc3c(cn2)CN(C(=O)C(F)(F)F)C3)CC1.CN1CC=C(c2cc3c(cn2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1.CN1CC=C(c2cc3c(cn2)CN(C(=O)OC(C)(C)C)C3)CC1.CO.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H24FN5O3.C25H16FN3O6.C18H25N3O2.C15H16F3N3O.C12H15ClN2O2.C7H13N.CH4O/c1-30-10-8-18(9-11-30)23-12-19-15-31(16-20(19)14-28-23)26(33)13-24-25(32(34)35)7-6-22(29-24)17-2-4-21(27)5-3-17;26-18-13-11-17(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;1-18(2,3)23-17(22)21-11-14-9-16(19-10-15(14)12-21)13-5-7-20(4)8-6-13;1-20-4-2-10(3-5-20)13-6-11-8-21(9-12(11)7-19-13)14(22)15(16,17)18;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-7-3-5-8(2)6-4-7;1-2/h2-8,12,14H,9-11,13,15-16H2,1H3;1-16H;5,9-10H,6-8,11-12H2,1-4H3;2,6-7H,3-5,8-9H2,1H3;4-5H,6-7H2,1-3H3;3H,4-6H2,1-2H3;2H,1H3
• InChIKey: QVYXEAHZBDQFHM-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 352.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.59
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone?

The IUPAC name of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone (CID 160534493) is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone.

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

The canonical SMILES for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone is CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.CC1=CCN(C)CC1.CN1CC=C(c2cc3c(cn2)CN(C(=O)C(F)(F)F)C3)CC1.CN1CC=C(c2cc3c(cn2)CN(C(=O)Cc2nc(-c4ccc(F)cc4)ccc2[N+](=O)[O-])C3)CC1.CN1CC=C(c2cc3c(cn2)CN(C(=O)OC(C)(C)C)C3)CC1.CO.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].

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

The InChIKey is QVYXEAHZBDQFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3.C25H16FN3O6.C18H25N3O2.C15H16F3N3O.C12H15ClN2O2.C7H13N.CH4O/c1-30-10-8-18(9-11-30)23-12-19-15-31(16-20(19)14-28-23)26(33)13-24-25(32(34)35)7-6-22(29-24)17-2-4-21(27)5-3-17;26-18-13-11-17(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;1-18(2,3)23-17(22)21-11-14-9-16(19-10-15(14)12-21)13-5-7-20(4)8-6-13;1-20-4-2-10(3-5-20)13-6-11-8-21(9-12(11)7-19-13)14(22)15(16,17)18;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-7-3-5-8(2)6-4-7;1-2/h2-8,12,14H,9-11,13,15-16H2,1H3;1-16H;5,9-10H,6-8,11-12H2,1-4H3;2,6-7H,3-5,8-9H2,1H3;4-5H,6-7H2,1-3H3;3H,4-6H2,1-2H3;2H,1H3.

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

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 1971.59 g/mol, XLogP of 19.11, 12 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1,4-dimethyl-3,6-dihydro-2H-pyridine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 160534493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).