2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate

C91H79F11N18O13 — CID 161401111

About 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate

2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate (PubChem CID 161401111) has the molecular formula C91H79F11N18O13 and a molecular weight of 1841.72 g/mol. Its IUPAC name is 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate.

Molecular Properties

• Compound Name: 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate
• PubChem CID: 161401111
• Molecular Formula: C91H79F11N18O13
• Molecular Weight: 1841.72 g/mol
• Exact Mass: 1840.59
• IUPAC Name: 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate
• SMILES: CC(C)(C)OC(=O)N1Cc2cnc(CC(F)F)cc2C1.Nc1ccc(-c2cccnc2)nc1CC(=O)N1Cc2cnc(CC(F)F)cc2C1.O=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(CC(F)F)cc2C1.O=C(N1Cc2cnc(CC(F)F)cc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccnc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16N4O6.C21H17F2N5O3.C21H19F2N5O.C14H18F2N2O2.C11H9F5N2O/c29-23(33-18-9-3-1-4-10-18)27(24(30)34-19-11-5-2-6-12-19)22-21(28(31)32)14-13-20(26-22)17-8-7-15-25-16-17;22-20(23)7-16-6-14-11-27(12-15(14)10-25-16)21(29)8-18-19(28(30)31)4-3-17(26-18)13-2-1-5-24-9-13;22-20(23)7-16-6-14-11-28(12-15(14)10-26-16)21(29)8-19-17(24)3-4-18(27-19)13-2-1-5-25-9-13;1-14(2,3)20-13(19)18-7-9-4-11(5-12(15)16)17-6-10(9)8-18;12-9(13)2-8-1-6-4-18(5-7(6)3-17-8)10(19)11(14,15)16/h1-16H;1-6,9-10,20H,7-8,11-12H2;1-6,9-10,20H,7-8,11-12,24H2;4,6,12H,5,7-8H2,1-3H3;1,3,9H,2,4-5H2
• InChIKey: VUGCPVWXQMMDOP-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 387.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.72
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate?

The IUPAC name of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate (CID 161401111) is 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate.

What is the SMILES notation for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate?

The canonical SMILES for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate is CC(C)(C)OC(=O)N1Cc2cnc(CC(F)F)cc2C1.Nc1ccc(-c2cccnc2)nc1CC(=O)N1Cc2cnc(CC(F)F)cc2C1.O=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(CC(F)F)cc2C1.O=C(N1Cc2cnc(CC(F)F)cc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccnc2)ccc1[N+](=O)[O-].

What is the InChIKey of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate?

The InChIKey is VUGCPVWXQMMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6.C21H17F2N5O3.C21H19F2N5O.C14H18F2N2O2.C11H9F5N2O/c29-23(33-18-9-3-1-4-10-18)27(24(30)34-19-11-5-2-6-12-19)22-21(28(31)32)14-13-20(26-22)17-8-7-15-25-16-17;22-20(23)7-16-6-14-11-27(12-15(14)10-25-16)21(29)8-18-19(28(30)31)4-3-17(26-18)13-2-1-5-24-9-13;22-20(23)7-16-6-14-11-28(12-15(14)10-26-16)21(29)8-19-17(24)3-4-18(27-19)13-2-1-5-25-9-13;1-14(2,3)20-13(19)18-7-9-4-11(5-12(15)16)17-6-10(9)8-18;12-9(13)2-8-1-6-4-18(5-7(6)3-17-8)10(19)11(14,15)16/h1-16H;1-6,9-10,20H,7-8,11-12H2;1-6,9-10,20H,7-8,11-12,24H2;4,6,12H,5,7-8H2,1-3H3;1,3,9H,2,4-5H2.

What are the key properties of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate?

2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate has a molecular weight of 1841.72 g/mol, XLogP of 17.04, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(2,2-difluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate is sourced from PubChem (CID 161401111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).