1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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

C76H57F10N17O13 — CID 167548335

About 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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

1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 167548335) has the molecular formula C76H57F10N17O13 and a molecular weight of 1606.38 g/mol. Its IUPAC name is 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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: 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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: 167548335
• Molecular Formula: C76H57F10N17O13
• Molecular Weight: 1606.38 g/mol
• Exact Mass: 1605.42
• IUPAC Name: 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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: O=C(N1Cc2cnc(C=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(CC(F)F)cc2C1.O=C(Nc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(CC(F)F)cc2C1.O=COc1ccccc1
• InChI: InChI=1S/2C20H16F2N6O3.C18H12FN3O4.C11H7F5N2O.C7H6O2/c2*21-18(22)7-15-6-13-10-27(11-14(13)9-24-15)20(29)26-19-17(28(30)31)4-3-16(25-19)12-2-1-5-23-8-12;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;12-9(13)2-8-1-6-4-18(5-7(6)3-17-8)10(19)11(14,15)16;8-6-9-7-4-2-1-3-5-7/h2*1-6,8-9,18H,7,10-11H2,(H,25,26,29);1-11H,(H,20,21,23);1-3H,4-5H2;1-6H
• InChIKey: CBVWHDOMTZGGAZ-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 382.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.38
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 167548335) is 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 O=C(N1Cc2cnc(C=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(CC(F)F)cc2C1.O=C(Nc1nc(-c2cccnc2)ccc1[N+](=O)[O-])N1Cc2cnc(CC(F)F)cc2C1.O=COc1ccccc1.

What is the InChIKey of 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 CBVWHDOMTZGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16F2N6O3.C18H12FN3O4.C11H7F5N2O.C7H6O2/c2*21-18(22)7-15-6-13-10-27(11-14(13)9-24-15)20(29)26-19-17(28(30)31)4-3-16(25-19)12-2-1-5-23-8-12;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;12-9(13)2-8-1-6-4-18(5-7(6)3-17-8)10(19)11(14,15)16;8-6-9-7-4-2-1-3-5-7/h2*1-6,8-9,18H,7,10-11H2,(H,25,26,29);1-11H,(H,20,21,23);1-3H,4-5H2;1-6H.

What are the key properties of 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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?

1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 1606.38 g/mol, XLogP of 15.96, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,2-difluoroethenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-2,2,2-trifluoroethanone;bis(6-(2,2-difluoroethyl)-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 167548335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).