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

C35H32N8O4 — CID 46830153

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

1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 46830153) has the molecular formula C35H32N8O4 and a molecular weight of 628.69 g/mol. Its IUPAC name is 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 46830153
• Molecular Formula: C35H32N8O4
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.25
• IUPAC Name: 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• SMILES: Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)NCc4cccnc4)CC3)ccnc21
• InChI: InChI=1S/C35H32N8O4/c1-42-21-24(16-30-32(44)27-17-25(6-7-29(27)47-30)40-35(46)41-26-5-3-12-37-20-26)31-28(8-13-38-33(31)42)43-14-9-23(10-15-43)34(45)39-19-22-4-2-11-36-18-22/h2-8,11-13,16-18,20-21,23H,9-10,14-15,19H2,1H3,(H,39,45)(H2,40,41,46)/b30-16-
• InChIKey: AWYQPFBZFZNCSS-UHBFCERESA-N
• XLogP: 5.16
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	5.16
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-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 46830153) is 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)NCc4cccnc4)CC3)ccnc21.

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

The InChIKey is AWYQPFBZFZNCSS-UHBFCERESA-N. The full InChI is InChI=1S/C35H32N8O4/c1-42-21-24(16-30-32(44)27-17-25(6-7-29(27)47-30)40-35(46)41-26-5-3-12-37-20-26)31-28(8-13-38-33(31)42)43-14-9-23(10-15-43)34(45)39-19-22-4-2-11-36-18-22/h2-8,11-13,16-18,20-21,23H,9-10,14-15,19H2,1H3,(H,39,45)(H2,40,41,46)/b30-16-.

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

1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 628.69 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 46830153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).