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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate

C99H85F12N21O18 — CID 167575243

About 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate

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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate (PubChem CID 167575243) has the molecular formula C99H85F12N21O18 and a molecular weight of 2084.87 g/mol. Its IUPAC name is 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate.

Molecular Properties

• Compound Name: 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate
• PubChem CID: 167575243
• Molecular Formula: C99H85F12N21O18
• Molecular Weight: 2084.87 g/mol
• Exact Mass: 2083.62
• IUPAC Name: 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate
• SMILES: CC(C)(C)OC(=O)N1Cc2cnc(C(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(C=O)cc2C1.O=C(N1Cc2cnc(C(F)F)cc2C1)C(F)(F)F.O=C(Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])Oc1ccccc1.O=C(Nc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.O=C(Nc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.O=COc1ccccc1
• InChI: InChI=1S/2C19H14F2N6O3.C18H12FN3O4.C13H16F2N2O2.C13H16N2O3.C10H7F5N2O.C7H6O2/c2*20-17(21)15-6-12-9-26(10-13(12)8-23-15)19(28)25-18-16(27(29)30)4-3-14(24-18)11-2-1-5-22-7-11;19-13-8-6-12(7-9-13)15-10-11-16(22(24)25)17(20-15)21-18(23)26-14-4-2-1-3-5-14;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;8-6-9-7-4-2-1-3-5-7/h2*1-8,17H,9-10H2,(H,24,25,28);1-11H,(H,20,21,23);4-5,11H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,8H,3-4H2;1-6H
• InChIKey: GLBMGMQZSRLGNR-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 484.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.87
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	3
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 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate?

The IUPAC name of 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate (CID 167575243) is 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate.

What is the SMILES notation for 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate?

The canonical SMILES for 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate is CC(C)(C)OC(=O)N1Cc2cnc(C(F)F)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(C=O)cc2C1.O=C(N1Cc2cnc(C(F)F)cc2C1)C(F)(F)F.O=C(Nc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])Oc1ccccc1.O=C(Nc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.O=C(Nc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(C(F)F)cc2C1.O=COc1ccccc1.

What is the InChIKey of 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate?

The InChIKey is GLBMGMQZSRLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14F2N6O3.C18H12FN3O4.C13H16F2N2O2.C13H16N2O3.C10H7F5N2O.C7H6O2/c2*20-17(21)15-6-12-9-26(10-13(12)8-23-15)19(28)25-18-16(27(29)30)4-3-14(24-18)11-2-1-5-22-7-11;19-13-8-6-12(7-9-13)15-10-11-16(22(24)25)17(20-15)21-18(23)26-14-4-2-1-3-5-14;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;8-6-9-7-4-2-1-3-5-7/h2*1-8,17H,9-10H2,(H,24,25,28);1-11H,(H,20,21,23);4-5,11H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,8H,3-4H2;1-6H.

What are the key properties of 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate?

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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate has a molecular weight of 2084.87 g/mol, XLogP of 21.33, 17 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-2,2,2-trifluoroethanone;bis(6-(difluoromethyl)-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]carbamate;phenyl formate is sourced from PubChem (CID 167575243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).