methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate

C134H102F14N20O14 — CID 160704006

IUPACmethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate
SMILESCCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(F)c2)nc2c(F)cc(C(=O)OC)cc21.CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)(F)F)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)F)c2c1
InChIInChI=1S/C35H27F3N6O3.C35H28F2N6O3.C32H23F5N4O4.C32H24F4N4O4/c1-3-43-20-40-17-25(43)18-44-31-15-24(35(45)46-2)14-29(38)34(31)42-32(44)13-21-8-10-26(28(37)11-21)30-5-4-6-33(41-30)47-19-23-9-7-22(16-39)12-27(23)36;1-3-42-21-39-18-27(42)19-43-32-15-25(35(44)45-2)11-12-31(32)40-33(43)16-23-9-10-24(14-29(23)37)30-5-4-6-34(41-30)46-20-26-8-7-22(17-38)13-28(26)36;1-43-31(42)22-9-10-27-28(15-22)41(11-12-45-32(35,36)37)29(39-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(40-26)44-18-23-6-5-19(17-38)13-24(23)33;1-42-31(41)22-9-10-27-28(15-22)40(11-12-43-32(35)36)29(38-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(39-26)44-18-23-6-5-19(17-37)13-24(23)33/h4-12,14-15,17,20H,3,13,18-19H2,1-2H3;4-15,18,21H,3,16,19-20H2,1-2H3;2-10,13-15H,11-12,16,18H2,1H3;2-10,13-15,32H,11-12,16,18H2,1H3
InChIKeyRQZGBDOZMPSUFB-UHFFFAOYSA-N
MW2482.39 g/mol
LogP26.26
Rot. Bonds41

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate (PubChem CID 160704006) has the molecular formula C134H102F14N20O14 and a molecular weight of 2482.39 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate
PubChem CID160704006
Molecular FormulaC134H102F14N20O14
Molecular Weight2482.39 g/mol
Exact Mass2480.77
IUPAC Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate
SMILESCCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(F)c2)nc2c(F)cc(C(=O)OC)cc21.CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)(F)F)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)F)c2c1
InChIInChI=1S/C35H27F3N6O3.C35H28F2N6O3.C32H23F5N4O4.C32H24F4N4O4/c1-3-43-20-40-17-25(43)18-44-31-15-24(35(45)46-2)14-29(38)34(31)42-32(44)13-21-8-10-26(28(37)11-21)30-5-4-6-33(41-30)47-19-23-9-7-22(16-39)12-27(23)36;1-3-42-21-39-18-27(42)19-43-32-15-25(35(44)45-2)11-12-31(32)40-33(43)16-23-9-10-24(14-29(23)37)30-5-4-6-34(41-30)46-20-26-8-7-22(17-38)13-28(26)36;1-43-31(42)22-9-10-27-28(15-22)41(11-12-45-32(35,36)37)29(39-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(40-26)44-18-23-6-5-19(17-38)13-24(23)33;1-42-31(41)22-9-10-27-28(15-22)40(11-12-43-32(35)36)29(38-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(39-26)44-18-23-6-5-19(17-37)13-24(23)33/h4-12,14-15,17,20H,3,13,18-19H2,1-2H3;4-15,18,21H,3,16,19-20H2,1-2H3;2-10,13-15H,11-12,16,18H2,1H3;2-10,13-15,32H,11-12,16,18H2,1H3
InChIKeyRQZGBDOZMPSUFB-UHFFFAOYSA-N
XLogP26.26
TPSA414.22 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds41
Heavy Atoms182
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002482.39
LogP ≤ 526.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate (CID 160704006) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate is CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(F)c2)nc2c(F)cc(C(=O)OC)cc21.CCn1cncc1Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)(F)F)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCOC(F)F)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate?
The InChIKey is RQZGBDOZMPSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N6O3.C35H28F2N6O3.C32H23F5N4O4.C32H24F4N4O4/c1-3-43-20-40-17-25(43)18-44-31-15-24(35(45)46-2)14-29(38)34(31)42-32(44)13-21-8-10-26(28(37)11-21)30-5-4-6-33(41-30)47-19-23-9-7-22(16-39)12-27(23)36;1-3-42-21-39-18-27(42)19-43-32-15-25(35(44)45-2)11-12-31(32)40-33(43)16-23-9-10-24(14-29(23)37)30-5-4-6-34(41-30)46-20-26-8-7-22(17-38)13-28(26)36;1-43-31(42)22-9-10-27-28(15-22)41(11-12-45-32(35,36)37)29(39-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(40-26)44-18-23-6-5-19(17-38)13-24(23)33;1-42-31(41)22-9-10-27-28(15-22)40(11-12-43-32(35)36)29(38-27)16-20-7-8-21(14-25(20)34)26-3-2-4-30(39-26)44-18-23-6-5-19(17-37)13-24(23)33/h4-12,14-15,17,20H,3,13,18-19H2,1-2H3;4-15,18,21H,3,16,19-20H2,1-2H3;2-10,13-15H,11-12,16,18H2,1H3;2-10,13-15,32H,11-12,16,18H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate has a molecular weight of 2482.39 g/mol, XLogP of 26.26, 41 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(difluoromethoxy)ethyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 160704006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).