3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane

C73H64F6IN7O6 — CID 161411695

About 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane

3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane (PubChem CID 161411695) has the molecular formula C73H64F6IN7O6 and a molecular weight of 1376.25 g/mol. Its IUPAC name is 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane.

Molecular Properties

• Compound Name: 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane
• PubChem CID: 161411695
• Molecular Formula: C73H64F6IN7O6
• Molecular Weight: 1376.25 g/mol
• Exact Mass: 1375.39
• IUPAC Name: 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane
• SMILES: CI.CN(Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1)C(=O)N1Cc2ccncc2C1.O=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1)N1Cc2ccncc2C1
• InChI: InChI=1S/C36H31F3N4O3.C36H30F3N3O3.CH3I/c1-41(35(45)43-20-26-10-13-40-19-29(26)21-43)22-31-17-28-16-27(18-32(33(28)46-31)24-6-8-30(37)9-7-24)23-2-4-25(5-3-23)34(44)42-14-11-36(38,39)12-15-42;37-30-7-5-24(6-8-30)32-19-27(23-1-3-25(4-2-23)35(44)41-15-12-36(38,39)13-16-41)17-28-18-31(45-34(28)32)9-10-33(43)42-21-26-11-14-40-20-29(26)22-42;1-2/h2-10,13,16-19H,11-12,14-15,20-22H2,1H3;1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2;1H3
• InChIKey: VVNYAQFFKUKQSG-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 136.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.25
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane?

The IUPAC name of 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane (CID 161411695) is 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane.

What is the SMILES notation for 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane?

The canonical SMILES for 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane is CI.CN(Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1)C(=O)N1Cc2ccncc2C1.O=C(CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1)N1Cc2ccncc2C1.

What is the InChIKey of 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane?

The InChIKey is VVNYAQFFKUKQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O3.C36H30F3N3O3.CH3I/c1-41(35(45)43-20-26-10-13-40-19-29(26)21-43)22-31-17-28-16-27(18-32(33(28)46-31)24-6-8-30(37)9-7-24)23-2-4-25(5-3-23)34(44)42-14-11-36(38,39)12-15-42;37-30-7-5-24(6-8-30)32-19-27(23-1-3-25(4-2-23)35(44)41-15-12-36(38,39)13-16-41)17-28-18-31(45-34(28)32)9-10-33(43)42-21-26-11-14-40-20-29(26)22-42;1-2/h2-10,13,16-19H,11-12,14-15,20-22H2,1H3;1-8,11,14,17-20H,9-10,12-13,15-16,21-22H2;1H3.

What are the key properties of 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane?

3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane has a molecular weight of 1376.25 g/mol, XLogP of 16.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane is sourced from PubChem (CID 161411695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).