[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate

C29H31ClF3N3O4 — CID 143763589

About [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate

[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate (PubChem CID 143763589) has the molecular formula C29H31ClF3N3O4 and a molecular weight of 578.03 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate
• PubChem CID: 143763589
• Molecular Formula: C29H31ClF3N3O4
• Molecular Weight: 578.03 g/mol
• Exact Mass: 577.20
• IUPAC Name: [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate
• SMILES: C=Cc1cccc(CNC(=O)N(C)[C@H](COC(=O)Cc2cc3cc(F)ccc3cn2)CC(F)(F)C(C)(C)O)c1Cl
• InChI: InChI=1S/C29H31ClF3N3O4/c1-5-18-7-6-8-20(26(18)30)16-35-27(38)36(4)24(14-29(32,33)28(2,3)39)17-40-25(37)13-23-12-21-11-22(31)10-9-19(21)15-34-23/h5-12,15,24,39H,1,13-14,16-17H2,2-4H3,(H,35,38)/t24-/m0/s1
• InChIKey: WZNZHQLYSZATQY-DEOSSOPVSA-N
• XLogP: 5.76
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.03
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate?

The IUPAC name of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate (CID 143763589) is [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate?

The canonical SMILES for [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate is C=Cc1cccc(CNC(=O)N(C)[C@H](COC(=O)Cc2cc3cc(F)ccc3cn2)CC(F)(F)C(C)(C)O)c1Cl.

What is the InChIKey of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate?

The InChIKey is WZNZHQLYSZATQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31ClF3N3O4/c1-5-18-7-6-8-20(26(18)30)16-35-27(38)36(4)24(14-29(32,33)28(2,3)39)17-40-25(37)13-23-12-21-11-22(31)10-9-19(21)15-34-23/h5-12,15,24,39H,1,13-14,16-17H2,2-4H3,(H,35,38)/t24-/m0/s1.

What are the key properties of [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate?

[(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate has a molecular weight of 578.03 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-ethenylphenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-hydroxy-5-methylhexyl] 2-(6-fluoroisoquinolin-3-yl)acetate is sourced from PubChem (CID 143763589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).