3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate

C107H78Cl3F12N9O13 — CID 167534410

IUPAC3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CC#N)CC4)c(F)c3)c2O1.CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CC(N)=O)CC4)c(F)c3)c2O1.CCOC(=O)c1cc(F)c2nc(Cc3c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n(CC3(CC#N)CC3)c2c1
InChIInChI=1S/C37H28ClF4N3O4.C35H26ClF4N3O5.C35H24ClF4N3O4/c1-3-47-35(46)21-15-29(42)33-30(16-21)45(19-37(9-10-37)11-12-43)32(44-33)18-24-26(39)13-20(14-27(24)40)23-5-4-6-31-34(23)49-36(2,48-31)25-8-7-22(38)17-28(25)41;1-34(22-6-5-19(36)13-25(22)39)47-28-4-2-3-20(32(28)48-34)17-9-23(37)21(24(38)10-17)14-30-42-31-26(40)11-18(33(45)46)12-27(31)43(30)16-35(7-8-35)15-29(41)44;1-34(23-6-5-20(36)15-26(23)39)46-29-4-2-3-21(32(29)47-34)18-11-24(37)22(25(38)12-18)16-30-42-31-27(40)13-19(33(44)45)14-28(31)43(30)17-35(7-8-35)9-10-41/h4-8,13-17H,3,9-11,18-19H2,1-2H3;2-6,9-13H,7-8,14-16H2,1H3,(H2,41,44)(H,45,46);2-6,11-15H,7-9,16-17H2,1H3,(H,44,45)
InChIKeyAJQGKUYBWZYMOZ-UHFFFAOYSA-N
MW2032.19 g/mol
LogP25.06
Rot. Bonds26

About 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate

3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate (PubChem CID 167534410) has the molecular formula C107H78Cl3F12N9O13 and a molecular weight of 2032.19 g/mol. Its IUPAC name is 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Name3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate
PubChem CID167534410
Molecular FormulaC107H78Cl3F12N9O13
Molecular Weight2032.19 g/mol
Exact Mass2029.46
IUPAC Name3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate
SMILESCC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CC#N)CC4)c(F)c3)c2O1.CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CC(N)=O)CC4)c(F)c3)c2O1.CCOC(=O)c1cc(F)c2nc(Cc3c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n(CC3(CC#N)CC3)c2c1
InChIInChI=1S/C37H28ClF4N3O4.C35H26ClF4N3O5.C35H24ClF4N3O4/c1-3-47-35(46)21-15-29(42)33-30(16-21)45(19-37(9-10-37)11-12-43)32(44-33)18-24-26(39)13-20(14-27(24)40)23-5-4-6-31-34(23)49-36(2,48-31)25-8-7-22(38)17-28(25)41;1-34(22-6-5-19(36)13-25(22)39)47-28-4-2-3-20(32(28)48-34)17-9-23(37)21(24(38)10-17)14-30-42-31-26(40)11-18(33(45)46)12-27(31)43(30)16-35(7-8-35)15-29(41)44;1-34(23-6-5-20(36)15-26(23)39)46-29-4-2-3-21(32(29)47-34)18-11-24(37)22(25(38)12-18)16-30-42-31-27(40)13-19(33(44)45)14-28(31)43(30)17-35(7-8-35)9-10-41/h4-8,13-17H,3,9-11,18-19H2,1-2H3;2-6,9-13H,7-8,14-16H2,1H3,(H2,41,44)(H,45,46);2-6,11-15H,7-9,16-17H2,1H3,(H,44,45)
InChIKeyAJQGKUYBWZYMOZ-UHFFFAOYSA-N
XLogP25.06
TPSA300.41 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.19
LogP ≤ 525.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate with MolForge

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Related Compounds

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US10676465, Example 14
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US10676465, Example 18
CID 146608998
US10676465, Example 56
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US10676465, Example 67
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US10676465, Example 52
CID 146609036
US10676465, Example 50
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US10676465, Example 79
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US10676465, Example 51
CID 146609059

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate (CID 167534410) is 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate is CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CC#N)CC4)c(F)c3)c2O1.CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CC(N)=O)CC4)c(F)c3)c2O1.CCOC(=O)c1cc(F)c2nc(Cc3c(F)cc(-c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)cc3F)n(CC3(CC#N)CC3)c2c1.
What is the InChIKey of 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is AJQGKUYBWZYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28ClF4N3O4.C35H26ClF4N3O5.C35H24ClF4N3O4/c1-3-47-35(46)21-15-29(42)33-30(16-21)45(19-37(9-10-37)11-12-43)32(44-33)18-24-26(39)13-20(14-27(24)40)23-5-4-6-31-34(23)49-36(2,48-31)25-8-7-22(38)17-28(25)41;1-34(22-6-5-19(36)13-25(22)39)47-28-4-2-3-20(32(28)48-34)17-9-23(37)21(24(38)10-17)14-30-42-31-26(40)11-18(33(45)46)12-27(31)43(30)16-35(7-8-35)15-29(41)44;1-34(23-6-5-20(36)15-26(23)39)46-29-4-2-3-21(32(29)47-34)18-11-24(37)22(25(38)12-18)16-30-42-31-27(40)13-19(33(44)45)14-28(31)43(30)17-35(7-8-35)9-10-41/h4-8,13-17H,3,9-11,18-19H2,1-2H3;2-6,9-13H,7-8,14-16H2,1H3,(H2,41,44)(H,45,46);2-6,11-15H,7-9,16-17H2,1H3,(H,44,45).
What are the key properties of 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate?
3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 2032.19 g/mol, XLogP of 25.06, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylic acid;ethyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 167534410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).