tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C68H59BrF6N8O8 — CID 159289719

IUPACtert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C34H31BrF3N3O4.C34H28F3N5O4/c1-34(2,3)45-33(42)20-9-11-29-30(15-20)41(12-13-43-4)31(39-29)16-22-14-27(38)24(18-26(22)37)28-6-5-7-32(40-28)44-19-21-8-10-23(35)17-25(21)36;1-41-18-24(17-38-41)20-6-7-22(26(35)12-20)19-46-33-5-3-4-29(40-33)25-16-27(36)23(13-28(25)37)15-32-39-30-9-8-21(34(43)44)14-31(30)42(32)10-11-45-2/h5-11,14-15,17-18H,12-13,16,19H2,1-4H3;3-9,12-14,16-18H,10-11,15,19H2,1-2H3,(H,43,44)
InChIKeyKZYOPXJDVOJPAB-UHFFFAOYSA-N
MW1310.16 g/mol
LogP14.48
Rot. Bonds21

About tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 159289719) has the molecular formula C68H59BrF6N8O8 and a molecular weight of 1310.16 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID159289719
Molecular FormulaC68H59BrF6N8O8
Molecular Weight1310.16 g/mol
Exact Mass1308.35
IUPAC Nametert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C34H31BrF3N3O4.C34H28F3N5O4/c1-34(2,3)45-33(42)20-9-11-29-30(15-20)41(12-13-43-4)31(39-29)16-22-14-27(38)24(18-26(22)37)28-6-5-7-32(40-28)44-19-21-8-10-23(35)17-25(21)36;1-41-18-24(17-38-41)20-6-7-22(26(35)12-20)19-46-33-5-3-4-29(40-33)25-16-27(36)23(13-28(25)37)15-32-39-30-9-8-21(34(43)44)14-31(30)42(32)10-11-45-2/h5-11,14-15,17-18H,12-13,16,19H2,1-4H3;3-9,12-14,16-18H,10-11,15,19H2,1-2H3,(H,43,44)
InChIKeyKZYOPXJDVOJPAB-UHFFFAOYSA-N
XLogP14.48
TPSA179.76 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.16
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 159289719) is tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C)c5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is KZYOPXJDVOJPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrF3N3O4.C34H28F3N5O4/c1-34(2,3)45-33(42)20-9-11-29-30(15-20)41(12-13-43-4)31(39-29)16-22-14-27(38)24(18-26(22)37)28-6-5-7-32(40-28)44-19-21-8-10-23(35)17-25(21)36;1-41-18-24(17-38-41)20-6-7-22(26(35)12-20)19-46-33-5-3-4-29(40-33)25-16-27(36)23(13-28(25)37)15-32-39-30-9-8-21(34(43)44)14-31(30)42(32)10-11-45-2/h5-11,14-15,17-18H,12-13,16,19H2,1-4H3;3-9,12-14,16-18H,10-11,15,19H2,1-2H3,(H,43,44).
What are the key properties of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1310.16 g/mol, XLogP of 14.48, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159289719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).