[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid

C35H41F2N5O5S — CID 156513774

About [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid

[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid (PubChem CID 156513774) has the molecular formula C35H41F2N5O5S and a molecular weight of 681.81 g/mol. Its IUPAC name is [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
• PubChem CID: 156513774
• Molecular Formula: C35H41F2N5O5S
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.28
• IUPAC Name: [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
• SMILES: C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)C1
• InChI: InChI=1S/C35H41F2N5O5S/c1-2-32(43)41-18-29(19-41)48(46,47)28-11-9-27(10-12-28)42-22-34(37,23-42)21-40-15-13-24(14-16-40)35(20-38,25-5-3-6-26(36)17-25)30-7-4-8-31(30)39-33(44)45/h2-3,5-6,9-12,17,24,29-31,39H,1,4,7-8,13-16,18-19,21-23H2,(H,44,45)/t30-,31-,35-/m0/s1
• InChIKey: IWOSFLYUUGKMGZ-WQDXIGEJSA-N
• XLogP: 4.13
• TPSA: 134.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.81
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 [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid (CID 156513774) is [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid.

What is the SMILES notation for [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The canonical SMILES for [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid is C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)C1.

What is the InChIKey of [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The InChIKey is IWOSFLYUUGKMGZ-WQDXIGEJSA-N. The full InChI is InChI=1S/C35H41F2N5O5S/c1-2-32(43)41-18-29(19-41)48(46,47)28-11-9-27(10-12-28)42-22-34(37,23-42)21-40-15-13-24(14-16-40)35(20-38,25-5-3-6-26(36)17-25)30-7-4-8-31(30)39-33(44)45/h2-3,5-6,9-12,17,24,29-31,39H,1,4,7-8,13-16,18-19,21-23H2,(H,44,45)/t30-,31-,35-/m0/s1.

What are the key properties of [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid has a molecular weight of 681.81 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 156513774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).