2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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

C100H87F11N20O16 — CID 159462047

About 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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 159462047) has the molecular formula C100H87F11N20O16 and a molecular weight of 2033.90 g/mol. Its IUPAC name is 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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: 159462047
• Molecular Formula: C100H87F11N20O16
• Molecular Weight: 2033.90 g/mol
• Exact Mass: 2032.64
• IUPAC Name: 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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(C(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(C=O)cc2C1.Nc1ccc(-c2cccnc2)nc1CC(=O)N1Cc2cnc(C(F)F)cc2C1.O=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.O=C(N1Cc2cnc(C(F)F)cc2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccnc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16N4O6.C20H15F2N5O3.C20H17F2N5O.C13H16F2N2O2.C13H16N2O3.C10H7F5N2O/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;21-20(22)17-6-13-10-26(11-14(13)9-24-17)19(28)7-16-18(27(29)30)4-3-15(25-16)12-2-1-5-23-8-12;21-20(22)18-6-13-10-27(11-14(13)9-25-18)19(28)7-17-15(23)3-4-16(26-17)12-2-1-5-24-8-12;1-13(2,3)19-12(18)17-6-8-4-10(11(14)15)16-5-9(8)7-17;1-13(2,3)18-12(17)15-6-9-4-11(8-16)14-5-10(9)7-15;11-8(12)7-1-5-3-17(4-6(5)2-16-7)9(18)10(13,14)15/h1-16H;1-6,8-9,20H,7,10-11H2;1-6,8-9,20H,7,10-11,23H2;4-5,11H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,8H,3-4H2
• InChIKey: LUSCKCJLDUPUOC-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 447.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.90
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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 159462047) is 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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(C(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(C=O)cc2C1.Nc1ccc(-c2cccnc2)nc1CC(=O)N1Cc2cnc(C(F)F)cc2C1.O=C(Cc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.O=C(N1Cc2cnc(C(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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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 LUSCKCJLDUPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6.C20H15F2N5O3.C20H17F2N5O.C13H16F2N2O2.C13H16N2O3.C10H7F5N2O/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;21-20(22)17-6-13-10-26(11-14(13)9-24-17)19(28)7-16-18(27(29)30)4-3-15(25-16)12-2-1-5-23-8-12;21-20(22)18-6-13-10-27(11-14(13)9-25-18)19(28)7-17-15(23)3-4-16(26-17)12-2-1-5-24-8-12;1-13(2,3)19-12(18)17-6-8-4-10(11(14)15)16-5-9(8)7-17;1-13(2,3)18-12(17)15-6-9-4-11(8-16)14-5-10(9)7-15;11-8(12)7-1-5-3-17(4-6(5)2-16-7)9(18)10(13,14)15/h1-16H;1-6,8-9,20H,7,10-11H2;1-6,8-9,20H,7,10-11,23H2;4-5,11H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,8H,3-4H2.

What are the key properties of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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 2033.90 g/mol, XLogP of 19.71, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;tert-butyl 6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-formyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;1-[6-(difluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone;1-[6-(difluoromethyl)-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 159462047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).