methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C43H51F3N4O5S — CID 162227558

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 162227558) has the molecular formula C43H51F3N4O5S and a molecular weight of 792.97 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• PubChem CID: 162227558
• Molecular Formula: C43H51F3N4O5S
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.35
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)c1
• InChI: InChI=1S/C43H51F3N4O5S/c1-3-40(51)47-34-11-6-12-35(24-34)56(53,54)36-14-15-39(38(45)25-36)50-27-42(46,28-50)26-49-20-16-31(17-21-49)43(29-48-18-7-19-48,32-9-5-10-33(44)23-32)37-13-4-8-30(37)22-41(52)55-2/h3,5-6,9-12,14-15,23-25,30-31,37H,1,4,7-8,13,16-22,26-29H2,2H3,(H,47,51)/t30-,37+,43+/m1/s1
• InChIKey: ZUYQAUJPCFOCFD-IUYJVZDYSA-N
• XLogP: 6.79
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 162227558) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is C=CC(=O)Nc1cccc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)c(F)c2)c1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

The InChIKey is ZUYQAUJPCFOCFD-IUYJVZDYSA-N. The full InChI is InChI=1S/C43H51F3N4O5S/c1-3-40(51)47-34-11-6-12-35(24-34)56(53,54)36-14-15-39(38(45)25-36)50-27-42(46,28-50)26-49-20-16-31(17-21-49)43(29-48-18-7-19-48,32-9-5-10-33(44)23-32)37-13-4-8-30(37)22-41(52)55-2/h3,5-6,9-12,14-15,23-25,30-31,37H,1,4,7-8,13,16-22,26-29H2,2H3,(H,47,51)/t30-,37+,43+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 792.97 g/mol, XLogP of 6.79, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 162227558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).