N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H26ClFN4O3S — CID 19320292

About N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320292) has the molecular formula C31H26ClFN4O3S and a molecular weight of 589.09 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320292
• Molecular Formula: C31H26ClFN4O3S
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.14
• IUPAC Name: N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C31H26ClFN4O3S/c1-2-27(31(40)37-28-16-15-22(32)19-34-28)41-24-13-8-12-23(18-24)35-30(39)26(17-21-11-6-7-14-25(21)33)36-29(38)20-9-4-3-5-10-20/h3-19,27H,2H2,1H3,(H,35,39)(H,36,38)(H,34,37,40)/b26-17-
• InChIKey: GVOSOUKHABYOAV-ONUIUJJFSA-N
• XLogP: 6.79
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320292) is N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GVOSOUKHABYOAV-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H26ClFN4O3S/c1-2-27(31(40)37-28-16-15-22(32)19-34-28)41-24-13-8-12-23(18-24)35-30(39)26(17-21-11-6-7-14-25(21)33)36-29(38)20-9-4-3-5-10-20/h3-19,27H,2H2,1H3,(H,35,39)(H,36,38)(H,34,37,40)/b26-17-.

What are the key properties of N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 589.09 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).