1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide

C26H28ClFN6O2S — CID 123729844

About 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide

1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide (PubChem CID 123729844) has the molecular formula C26H28ClFN6O2S and a molecular weight of 543.07 g/mol. Its IUPAC name is 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 123729844
• Molecular Formula: C26H28ClFN6O2S
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide
• SMILES: CNC(=O)C1CCCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)C1
• InChI: InChI=1S/C26H28ClFN6O2S/c1-29-25(36)16-4-2-9-33(13-16)10-3-5-22(35)34-11-8-18-21(14-34)37-26-23(18)24(30-15-31-26)32-17-6-7-20(28)19(27)12-17/h3,5-7,12,15-16H,2,4,8-11,13-14H2,1H3,(H,29,36)(H,30,31,32)
• InChIKey: QIPPRTYHJVWQPL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide (CID 123729844) is 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)C1.

What is the InChIKey of 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide?

The InChIKey is QIPPRTYHJVWQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2S/c1-29-25(36)16-4-2-9-33(13-16)10-3-5-22(35)34-11-8-18-21(14-34)37-26-23(18)24(30-15-31-26)32-17-6-7-20(28)19(27)12-17/h3,5-7,12,15-16H,2,4,8-11,13-14H2,1H3,(H,29,36)(H,30,31,32).

What are the key properties of 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide?

1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 543.07 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 123729844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).