(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid

C35H35ClF2N6O4 — CID 174196571

IUPAC(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C35H35ClF2N6O4/c1-3-43-21-39-17-26(43)18-44-30-15-23(22(2)13-34(45)46)14-29(38)35(30)41-32(44)19-42-11-9-27(10-12-42)48-33-6-4-5-25(40-33)20-47-31-8-7-24(36)16-28(31)37/h4-8,13-17,21,27H,3,9-12,18-20H2,1-2H3,(H,45,46)/b22-13+
InChIKeyXRFGCKSSNBSCDC-LPYMAVHISA-N
MW677.15 g/mol
LogP6.74
Rot. Bonds12

About (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid (PubChem CID 174196571) has the molecular formula C35H35ClF2N6O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid
PubChem CID174196571
Molecular FormulaC35H35ClF2N6O4
Molecular Weight677.15 g/mol
Exact Mass676.24
IUPAC Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C(C)=C/C(=O)O)cc21
InChIInChI=1S/C35H35ClF2N6O4/c1-3-43-21-39-17-26(43)18-44-30-15-23(22(2)13-34(45)46)14-29(38)35(30)41-32(44)19-42-11-9-27(10-12-42)48-33-6-4-5-25(40-33)20-47-31-8-7-24(36)16-28(31)37/h4-8,13-17,21,27H,3,9-12,18-20H2,1-2H3,(H,45,46)/b22-13+
InChIKeyXRFGCKSSNBSCDC-LPYMAVHISA-N
XLogP6.74
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164
US10208019, Example 10A-73
CID 134611078
US10208019, Example 1A-23
CID 139208507
US10208019, Example 1A-27
CID 139208511
US10208019, Example 10A-30
CID 139208564
US10208019, Example 10A-38
CID 139208565
US10208019, Example 11A-18
CID 139208601
US10208019, Example 11A-19
CID 139208602

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid (CID 174196571) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C(C)=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?
The InChIKey is XRFGCKSSNBSCDC-LPYMAVHISA-N. The full InChI is InChI=1S/C35H35ClF2N6O4/c1-3-43-21-39-17-26(43)18-44-30-15-23(22(2)13-34(45)46)14-29(38)35(30)41-32(44)19-42-11-9-27(10-12-42)48-33-6-4-5-25(40-33)20-47-31-8-7-24(36)16-28(31)37/h4-8,13-17,21,27H,3,9-12,18-20H2,1-2H3,(H,45,46)/b22-13+.
What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid?
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid has a molecular weight of 677.15 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 174196571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).