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

C34H35N7O5 — CID 68988367

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

1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide (PubChem CID 68988367) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide
• PubChem CID: 68988367
• Molecular Formula: C34H35N7O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.27
• IUPAC Name: 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide
• SMILES: Cn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)NC4CCOCC4)CC3)ccnc21
• InChI: InChI=1S/C34H35N7O5/c1-40-20-22(17-29-31(42)26-18-24(4-5-28(26)46-29)38-34(44)39-25-3-2-11-35-19-25)30-27(6-12-36-32(30)40)41-13-7-21(8-14-41)33(43)37-23-9-15-45-16-10-23/h2-6,11-12,17-21,23H,7-10,13-16H2,1H3,(H,37,43)(H2,38,39,44)
• InChIKey: CNFWWUDLJZLPSI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide (CID 68988367) is 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide is Cn1cc(C=C2Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)NC4CCOCC4)CC3)ccnc21.

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

The InChIKey is CNFWWUDLJZLPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-40-20-22(17-29-31(42)26-18-24(4-5-28(26)46-29)38-34(44)39-25-3-2-11-35-19-25)30-27(6-12-36-32(30)40)41-13-7-21(8-14-41)33(43)37-23-9-15-45-16-10-23/h2-6,11-12,17-21,23H,7-10,13-16H2,1H3,(H,37,43)(H2,38,39,44).

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

1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 68988367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).