N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

C50H41F2N9O6 — CID 163501474

About N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide

N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (PubChem CID 163501474) has the molecular formula C50H41F2N9O6 and a molecular weight of 901.93 g/mol. Its IUPAC name is N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
• PubChem CID: 163501474
• Molecular Formula: C50H41F2N9O6
• Molecular Weight: 901.93 g/mol
• Exact Mass: 901.31
• IUPAC Name: N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
• SMILES: CC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CC/C(=C(\C#N)c8ccccc8)CC7C)c[nH]c6c5NC(C)=O)cn4)CC3)c[nH]c12
• InChI: InChI=1S/C50H41F2N9O6/c1-26-19-31(34(21-53)29-7-5-4-6-8-29)15-18-61(26)50(67)48(65)37-25-57-46-43(37)39(52)20-33(44(46)59-28(3)63)32-9-11-40(55-23-32)35(22-54)30-13-16-60(17-14-30)49(66)47(64)36-24-56-45-41(58-27(2)62)12-10-38(51)42(36)45/h4-12,20,23-26,56-57H,13-19H2,1-3H3,(H,58,62)(H,59,63)/b34-31-
• InChIKey: CVCGRELIJDKYOE-NMSHJFGGSA-N
• XLogP: 7.86
• TPSA: 225.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.93
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?

The IUPAC name of N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide (CID 163501474) is N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide.

What is the SMILES notation for N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?

The canonical SMILES for N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is CC(=O)Nc1ccc(F)c2c(C(=O)C(=O)N3CCC(=C(C#N)c4ccc(-c5cc(F)c6c(C(=O)C(=O)N7CC/C(=C(\C#N)c8ccccc8)CC7C)c[nH]c6c5NC(C)=O)cn4)CC3)c[nH]c12.

What is the InChIKey of N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?

The InChIKey is CVCGRELIJDKYOE-NMSHJFGGSA-N. The full InChI is InChI=1S/C50H41F2N9O6/c1-26-19-31(34(21-53)29-7-5-4-6-8-29)15-18-61(26)50(67)48(65)37-25-57-46-43(37)39(52)20-33(44(46)59-28(3)63)32-9-11-40(55-23-32)35(22-54)30-13-16-60(17-14-30)49(66)47(64)36-24-56-45-41(58-27(2)62)12-10-38(51)42(36)45/h4-12,20,23-26,56-57H,13-19H2,1-3H3,(H,58,62)(H,59,63)/b34-31-.

What are the key properties of N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide?

N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide has a molecular weight of 901.93 g/mol, XLogP of 7.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide is sourced from PubChem (CID 163501474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).