N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide

C35H38N8O4 — CID 68986483

About N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide

N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide (PubChem CID 68986483) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide
• PubChem CID: 68986483
• Molecular Formula: C35H38N8O4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.30
• IUPAC Name: N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide
• SMILES: CN1CCC(N(C)C(=O)C2CCN(c3ccnc4c3c(C=C3Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
• InChI: InChI=1S/C35H38N8O4/c1-40-14-11-26(21-40)42(3)34(45)22-9-15-43(16-10-22)28-8-13-37-33-31(28)23(20-41(33)2)17-30-32(44)27-18-24(6-7-29(27)47-30)38-35(46)39-25-5-4-12-36-19-25/h4-8,12-13,17-20,22,26H,9-11,14-16,21H2,1-3H3,(H2,38,39,46)
• InChIKey: STFHONNEYIZUIE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?

The IUPAC name of N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide (CID 68986483) is N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?

The canonical SMILES for N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide is CN1CCC(N(C)C(=O)C2CCN(c3ccnc4c3c(C=C3Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1.

What is the InChIKey of N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?

The InChIKey is STFHONNEYIZUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-40-14-11-26(21-40)42(3)34(45)22-9-15-43(16-10-22)28-8-13-37-33-31(28)23(20-41(33)2)17-30-32(44)27-18-24(6-7-29(27)47-30)38-35(46)39-25-5-4-12-36-19-25/h4-8,12-13,17-20,22,26H,9-11,14-16,21H2,1-3H3,(H2,38,39,46).

What are the key properties of N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide?

N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide has a molecular weight of 634.74 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(1-methylpyrrolidin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 68986483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).