4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C66H47F13N8O6 — CID 157376310

IUPAC4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H24F7N3O4.C33H23F6N5O2/c1-45-32(44)17-3-6-28-29(11-17)43(15-21-8-9-46-21)30(41-28)12-19-10-26(37)22(14-25(19)36)27-7-5-23(34)31(42-27)47-16-18-2-4-20(13-24(18)35)33(38,39)40;1-17(45)20-7-26(38)30-28(9-20)44(16-33(15-34)4-5-33)29(42-30)10-21-8-25(37)22(11-24(21)36)31-41-13-27(39)32(43-31)46-14-19-3-2-18(12-40)6-23(19)35/h2-7,10-11,13-14,21H,8-9,12,15-16H2,1H3;2-3,6-9,11,13H,4-5,10,14-16H2,1H3/t21-;/m0./s1
InChIKeyBKJFMKBJIAKDAU-BOXHHOBZSA-N
MW1295.13 g/mol
LogP14.60
Rot. Bonds19

About 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 157376310) has the molecular formula C66H47F13N8O6 and a molecular weight of 1295.13 g/mol. Its IUPAC name is 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID157376310
Molecular FormulaC66H47F13N8O6
Molecular Weight1295.13 g/mol
Exact Mass1294.34
IUPAC Name4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H24F7N3O4.C33H23F6N5O2/c1-45-32(44)17-3-6-28-29(11-17)43(15-21-8-9-46-21)30(41-28)12-19-10-26(37)22(14-25(19)36)27-7-5-23(34)31(42-27)47-16-18-2-4-20(13-24(18)35)33(38,39)40;1-17(45)20-7-26(38)30-28(9-20)44(16-33(15-34)4-5-33)29(42-30)10-21-8-25(37)22(11-24(21)36)31-41-13-27(39)32(43-31)46-14-19-3-2-18(12-40)6-23(19)35/h2-7,10-11,13-14,21H,8-9,12,15-16H2,1H3;2-3,6-9,11,13H,4-5,10,14-16H2,1H3/t21-;/m0./s1
InChIKeyBKJFMKBJIAKDAU-BOXHHOBZSA-N
XLogP14.60
TPSA169.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.13
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 157376310) is 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ncc(F)c(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is BKJFMKBJIAKDAU-BOXHHOBZSA-N. The full InChI is InChI=1S/C33H24F7N3O4.C33H23F6N5O2/c1-45-32(44)17-3-6-28-29(11-17)43(15-21-8-9-46-21)30(41-28)12-19-10-26(37)22(14-25(19)36)27-7-5-23(34)31(42-27)47-16-18-2-4-20(13-24(18)35)33(38,39)40;1-17(45)20-7-26(38)30-28(9-20)44(16-33(15-34)4-5-33)29(42-30)10-21-8-25(37)22(11-24(21)36)31-41-13-27(39)32(43-31)46-14-19-3-2-18(12-40)6-23(19)35/h2-7,10-11,13-14,21H,8-9,12,15-16H2,1H3;2-3,6-9,11,13H,4-5,10,14-16H2,1H3/t21-;/m0./s1.
What are the key properties of 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 1295.13 g/mol, XLogP of 14.60, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[6-acetyl-4-fluoro-1-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-5-fluoropyrimidin-4-yl]oxymethyl]-3-fluorobenzonitrile;methyl 2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 157376310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).