2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane

C55H59BrF8N10O8 — CID 165080311

About 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane

2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane (PubChem CID 165080311) has the molecular formula C55H59BrF8N10O8 and a molecular weight of 1220.03 g/mol. Its IUPAC name is 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane.

Molecular Properties

• Compound Name: 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane
• PubChem CID: 165080311
• Molecular Formula: C55H59BrF8N10O8
• Molecular Weight: 1220.03 g/mol
• Exact Mass: 1218.36
• IUPAC Name: 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane
• SMILES: C.CC(=O)NCc1cc(C2CN(C(C)C(=O)Nc3ccc(Oc4ccc(F)cc4F)cn3)CCC2(F)F)cc[n+]1[O-].CC(=O)NCc1cc(C2CNCCC2(F)F)cc[n+]1[O-].C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1
• InChI: InChI=1S/C27H27F4N5O4.C14H11BrF2N2O2.C13H17F2N3O2.CH4/c1-16(26(38)34-25-6-4-21(14-33-25)40-24-5-3-19(28)12-23(24)29)35-10-8-27(30,31)22(15-35)18-7-9-36(39)20(11-18)13-32-17(2)37;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;1-9(19)17-7-11-6-10(2-5-18(11)20)12-8-16-4-3-13(12,14)15;/h3-7,9,11-12,14,16,22H,8,10,13,15H2,1-2H3,(H,32,37)(H,33,34,38);2-8H,1H3,(H,18,19,20);2,5-6,12,16H,3-4,7-8H2,1H3,(H,17,19);1H4/t;8-;;/m.1../s1
• InChIKey: UZRNQZUHIXJQBC-PAOXCXRUSA-N
• XLogP: 9.05
• TPSA: 229.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.03
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane?

The IUPAC name of 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane (CID 165080311) is 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane.

What is the SMILES notation for 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane?

The canonical SMILES for 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane is C.CC(=O)NCc1cc(C2CN(C(C)C(=O)Nc3ccc(Oc4ccc(F)cc4F)cn3)CCC2(F)F)cc[n+]1[O-].CC(=O)NCc1cc(C2CNCCC2(F)F)cc[n+]1[O-].C[C@@H](Br)C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1.

What is the InChIKey of 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane?

The InChIKey is UZRNQZUHIXJQBC-PAOXCXRUSA-N. The full InChI is InChI=1S/C27H27F4N5O4.C14H11BrF2N2O2.C13H17F2N3O2.CH4/c1-16(26(38)34-25-6-4-21(14-33-25)40-24-5-3-19(28)12-23(24)29)35-10-8-27(30,31)22(15-35)18-7-9-36(39)20(11-18)13-32-17(2)37;1-8(15)14(20)19-13-5-3-10(7-18-13)21-12-4-2-9(16)6-11(12)17;1-9(19)17-7-11-6-10(2-5-18(11)20)12-8-16-4-3-13(12,14)15;/h3-7,9,11-12,14,16,22H,8,10,13,15H2,1-2H3,(H,32,37)(H,33,34,38);2-8H,1H3,(H,18,19,20);2,5-6,12,16H,3-4,7-8H2,1H3,(H,17,19);1H4/t;8-;;/m.1../s1.

What are the key properties of 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane?

2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane has a molecular weight of 1220.03 g/mol, XLogP of 9.05, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(acetamidomethyl)-1-oxidopyridin-1-ium-4-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide;N-[[4-(4,4-difluoropiperidin-3-yl)-1-oxidopyridin-1-ium-2-yl]methyl]acetamide;methane is sourced from PubChem (CID 165080311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).