methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C32H25F3N4O4 — CID 162244804

IUPACmethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C32H25F3N4O4/c1-41-11-10-39-29-14-20(32(40)42-2)8-9-28(29)37-30(39)15-22-13-26(35)23(16-25(22)34)27-4-3-5-31(38-27)43-18-21-7-6-19(17-36)12-24(21)33/h3-9,12-14,16H,10-11,15,18H2,1-2H3
InChIKeyLHGOWSVIGRHOLE-UHFFFAOYSA-N
MW586.57 g/mol
LogP5.99
Rot. Bonds10

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 162244804) has the molecular formula C32H25F3N4O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID162244804
Molecular FormulaC32H25F3N4O4
Molecular Weight586.57 g/mol
Exact Mass586.18
IUPAC Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C32H25F3N4O4/c1-41-11-10-39-29-14-20(32(40)42-2)8-9-28(29)37-30(39)15-22-13-26(35)23(16-25(22)34)27-4-3-5-31(38-27)43-18-21-7-6-19(17-36)12-24(21)33/h3-9,12-14,16H,10-11,15,18H2,1-2H3
InChIKeyLHGOWSVIGRHOLE-UHFFFAOYSA-N
XLogP5.99
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731078
methyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159867609
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161220378
methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162036463
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 166089758
methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 159306438
2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166087840
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
CID 166089718
[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170323099
2-[[4-[6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089575
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 162244804) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is LHGOWSVIGRHOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O4/c1-41-11-10-39-29-14-20(32(40)42-2)8-9-28(29)37-30(39)15-22-13-26(35)23(16-25(22)34)27-4-3-5-31(38-27)43-18-21-7-6-19(17-36)12-24(21)33/h3-9,12-14,16H,10-11,15,18H2,1-2H3.
What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 586.57 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 162244804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).