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

C84H87ClF5N13O15 — CID 159645928

About tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone (PubChem CID 159645928) has the molecular formula C84H87ClF5N13O15 and a molecular weight of 1649.14 g/mol. Its IUPAC name is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
• PubChem CID: 159645928
• Molecular Formula: C84H87ClF5N13O15
• Molecular Weight: 1649.14 g/mol
• Exact Mass: 1647.61
• IUPAC Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
• SMILES: C.C.CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.CO.Cc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.Cc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16FN3O6.C21H17FN4O3.C13H18N2O2.C12H15ClN2O2.C10H9F3N2O.CH4O.2CH4/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;1-13-8-15-11-25(12-16(15)10-23-13)21(27)9-19-20(26(28)29)7-6-18(24-19)14-2-4-17(22)5-3-14;1-9-5-10-7-15(8-11(10)6-14-9)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-6-2-7-4-15(5-8(7)3-14-6)9(16)10(11,12)13;1-2;;/h1-16H;2-8,10H,9,11-12H2,1H3;5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;2-3H,4-5H2,1H3;2H,1H3;2*1H4
• InChIKey: MQYNLFPUFWPTOL-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 339.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.14
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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 tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone (CID 159645928) is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone is C.C.CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.CO.Cc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.Cc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?

The InChIKey is MQYNLFPUFWPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O6.C21H17FN4O3.C13H18N2O2.C12H15ClN2O2.C10H9F3N2O.CH4O.2CH4/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;1-13-8-15-11-25(12-16(15)10-23-13)21(27)9-19-20(26(28)29)7-6-18(24-19)14-2-4-17(22)5-3-14;1-9-5-10-7-15(8-11(10)6-14-9)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-6-2-7-4-15(5-8(7)3-14-6)9(16)10(11,12)13;1-2;;/h1-16H;2-8,10H,9,11-12H2,1H3;5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;2-3H,4-5H2,1H3;2H,1H3;2*1H4.

What are the key properties of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone has a molecular weight of 1649.14 g/mol, XLogP of 17.89, 9 rotatable bonds, 1 hydrogen bond donors, and 21 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-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 159645928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).