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

C37H46FN5O5S — CID 156513745

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

[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid (PubChem CID 156513745) has the molecular formula C37H46FN5O5S and a molecular weight of 691.87 g/mol. Its IUPAC name is [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
• PubChem CID: 156513745
• Molecular Formula: C37H46FN5O5S
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.32
• IUPAC Name: [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
• SMILES: C=CC(=O)N1CCCC(S(=O)(=O)c2ccc(N3CC(CN4CCC(C(C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)O)CC4)C3)cc2)C1
• InChI: InChI=1S/C37H46FN5O5S/c1-2-35(44)42-17-5-8-32(24-42)49(47,48)31-13-11-30(12-14-31)43-22-26(23-43)21-41-18-15-27(16-19-41)37(25-39,28-6-3-7-29(38)20-28)33-9-4-10-34(33)40-36(45)46/h2-3,6-7,11-14,20,26-27,32-34,40H,1,4-5,8-10,15-19,21-24H2,(H,45,46)/t32?,33-,34-,37?/m0/s1
• InChIKey: MZWMQEOUJCEDQD-VXCDZXKVSA-N
• XLogP: 4.82
• TPSA: 134.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	4.82
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-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid (CID 156513745) is [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid.

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

The canonical SMILES for [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid is C=CC(=O)N1CCCC(S(=O)(=O)c2ccc(N3CC(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-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid?

The InChIKey is MZWMQEOUJCEDQD-VXCDZXKVSA-N. The full InChI is InChI=1S/C37H46FN5O5S/c1-2-35(44)42-17-5-8-32(24-42)49(47,48)31-13-11-30(12-14-31)43-22-26(23-43)21-41-18-15-27(16-19-41)37(25-39,28-6-3-7-29(38)20-28)33-9-4-10-34(33)40-36(45)46/h2-3,6-7,11-14,20,26-27,32-34,40H,1,4-5,8-10,15-19,21-24H2,(H,45,46)/t32?,33-,34-,37?/m0/s1.

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

[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid has a molecular weight of 691.87 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylpiperidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 156513745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).