[(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate

C24H26ClF4N5O2S — CID 167114571

About [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate

[(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate (PubChem CID 167114571) has the molecular formula C24H26ClF4N5O2S and a molecular weight of 560.02 g/mol. Its IUPAC name is [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate.

Molecular Properties

• Compound Name: [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate
• PubChem CID: 167114571
• Molecular Formula: C24H26ClF4N5O2S
• Molecular Weight: 560.02 g/mol
• Exact Mass: 559.14
• IUPAC Name: [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate
• SMILES: C/N=C/S/C(=C/C(F)F)C(CNC(=O)c1c(F)cccc1Cl)N1CCC(Oc2cc(F)nc(C)n2)CC1
• InChI: InChI=1S/C24H26ClF4N5O2S/c1-14-32-21(29)11-22(33-14)36-15-6-8-34(9-7-15)18(19(10-20(27)28)37-13-30-2)12-31-24(35)23-16(25)4-3-5-17(23)26/h3-5,10-11,13,15,18,20H,6-9,12H2,1-2H3,(H,31,35)/b19-10+,30-13+
• InChIKey: MNMULQNYBYUJPB-ADPDCAEISA-N
• XLogP: 4.90
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate?

The IUPAC name of [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate (CID 167114571) is [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate.

What is the SMILES notation for [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate?

The canonical SMILES for [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate is C/N=C/S/C(=C/C(F)F)C(CNC(=O)c1c(F)cccc1Cl)N1CCC(Oc2cc(F)nc(C)n2)CC1.

What is the InChIKey of [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate?

The InChIKey is MNMULQNYBYUJPB-ADPDCAEISA-N. The full InChI is InChI=1S/C24H26ClF4N5O2S/c1-14-32-21(29)11-22(33-14)36-15-6-8-34(9-7-15)18(19(10-20(27)28)37-13-30-2)12-31-24(35)23-16(25)4-3-5-17(23)26/h3-5,10-11,13,15,18,20H,6-9,12H2,1-2H3,(H,31,35)/b19-10+,30-13+.

What are the key properties of [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate?

[(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate has a molecular weight of 560.02 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[(2-chloro-6-fluorobenzoyl)amino]-1,1-difluoro-4-[4-(6-fluoro-2-methylpyrimidin-4-yl)oxypiperidin-1-yl]pent-2-en-3-yl] N-methylmethanimidothioate is sourced from PubChem (CID 167114571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).