N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide

C50H64F2N8O3 — CID 177356299

About N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide

N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide (PubChem CID 177356299) has the molecular formula C50H64F2N8O3 and a molecular weight of 863.11 g/mol. Its IUPAC name is N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide
• PubChem CID: 177356299
• Molecular Formula: C50H64F2N8O3
• Molecular Weight: 863.11 g/mol
• Exact Mass: 862.51
• IUPAC Name: N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide
• SMILES: C=C(/C=C(\C)CN1CC=C(c2c(F)cc(C(=O)N3CCC(CN4CCN(Cc5ccc(C)c(N(C)C(C)=O)c5)CC4C)CC3)cc2F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O
• InChI: InChI=1S/C50H64F2N8O3/c1-34(25-36(3)46(11-17-53-6)60-22-16-43(54-7)29-48(60)62)30-56-18-14-41(15-19-56)49-44(51)27-42(28-45(49)52)50(63)58-20-12-39(13-21-58)33-59-24-23-57(31-37(59)4)32-40-10-9-35(2)47(26-40)55(8)38(5)61/h9-11,14,16-17,22,25-29,37,39,54H,3,12-13,15,18-21,23-24,30-33H2,1-2,4-8H3/b34-25+,46-11+,53-17+
• InChIKey: JQSIZVUFMDLHLJ-OJKIFRCASA-N
• XLogP: 7.35
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.11
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide?

The IUPAC name of N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide (CID 177356299) is N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide.

What is the SMILES notation for N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide?

The canonical SMILES for N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide is C=C(/C=C(\C)CN1CC=C(c2c(F)cc(C(=O)N3CCC(CN4CCN(Cc5ccc(C)c(N(C)C(C)=O)c5)CC4C)CC3)cc2F)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.

What is the InChIKey of N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide?

The InChIKey is JQSIZVUFMDLHLJ-OJKIFRCASA-N. The full InChI is InChI=1S/C50H64F2N8O3/c1-34(25-36(3)46(11-17-53-6)60-22-16-43(54-7)29-48(60)62)30-56-18-14-41(15-19-56)49-44(51)27-42(28-45(49)52)50(63)58-20-12-39(13-21-58)33-59-24-23-57(31-37(59)4)32-40-10-9-35(2)47(26-40)55(8)38(5)61/h9-11,14,16-17,22,25-29,37,39,54H,3,12-13,15,18-21,23-24,30-33H2,1-2,4-8H3/b34-25+,46-11+,53-17+.

What are the key properties of N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide?

N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide has a molecular weight of 863.11 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[[1-[3,5-difluoro-4-[1-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-N-methylacetamide is sourced from PubChem (CID 177356299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).