(E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid

C37H35F2N5O4 — CID 174197052

About (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid

(E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid (PubChem CID 174197052) has the molecular formula C37H35F2N5O4 and a molecular weight of 651.71 g/mol. Its IUPAC name is (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid
• PubChem CID: 174197052
• Molecular Formula: C37H35F2N5O4
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.27
• IUPAC Name: (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid
• SMILES: C/C(=C\C(=O)O)c1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)c4)CC3)n(CC3(CC#N)CC3)c2c1
• InChI: InChI=1S/C37H35F2N5O4/c1-24(15-35(45)46)27-18-31(39)36-32(19-27)44(23-37(9-10-37)11-12-40)34(42-36)21-43-13-7-28(8-14-43)48-29-4-2-3-26(16-29)22-47-33-6-5-25(20-41)17-30(33)38/h2-6,15-19,28H,7-11,13-14,21-23H2,1H3,(H,45,46)/b24-15+
• InChIKey: JGMGFINLECBUKK-BUVRLJJBSA-N
• XLogP: 6.99
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	6.99
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 (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid (CID 174197052) is (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)c4)CC3)n(CC3(CC#N)CC3)c2c1.

What is the InChIKey of (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?

The InChIKey is JGMGFINLECBUKK-BUVRLJJBSA-N. The full InChI is InChI=1S/C37H35F2N5O4/c1-24(15-35(45)46)27-18-31(39)36-32(19-27)44(23-37(9-10-37)11-12-40)34(42-36)21-43-13-7-28(8-14-43)48-29-4-2-3-26(16-29)22-47-33-6-5-25(20-41)17-30(33)38/h2-6,15-19,28H,7-11,13-14,21-23H2,1H3,(H,45,46)/b24-15+.

What are the key properties of (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?

(E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid has a molecular weight of 651.71 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 174197052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).