2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C32H27F3N4O3 — CID 156731304

IUPAC2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2nccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)c(F)c3)n2)c(F)c1
InChIInChI=1S/C32H27F3N4O3/c1-19-2-3-23(24(34)12-19)16-42-31-36-11-8-26(38-31)21-5-4-20(25(35)13-21)15-29-37-27-7-6-22(30(40)41)14-28(27)39(29)18-32(17-33)9-10-32/h2-8,11-14H,9-10,15-18H2,1H3,(H,40,41)
InChIKeyMAHTWNVMUKUNBK-UHFFFAOYSA-N
MW572.59 g/mol
LogP6.70
Rot. Bonds10

About 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 156731304) has the molecular formula C32H27F3N4O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID156731304
Molecular FormulaC32H27F3N4O3
Molecular Weight572.59 g/mol
Exact Mass572.20
IUPAC Name2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2nccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)c(F)c3)n2)c(F)c1
InChIInChI=1S/C32H27F3N4O3/c1-19-2-3-23(24(34)12-19)16-42-31-36-11-8-26(38-31)21-5-4-20(25(35)13-21)15-29-37-27-7-6-22(30(40)41)14-28(27)39(29)18-32(17-33)9-10-32/h2-8,11-14H,9-10,15-18H2,1H3,(H,40,41)
InChIKeyMAHTWNVMUKUNBK-UHFFFAOYSA-N
XLogP6.70
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 170070444
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190742
2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170070567
3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;azane;ethane
CID 156731074
2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 170071251
[2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carbonyl] 2-[[4-[6-[[4-chloro-6-(methylcarbamoyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate
CID 170345046
2-(chloromethyl)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 172700440
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane
CID 156731515
2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 166087649
2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(ethoxymethyl)-7-fluorobenzimidazole-5-carboxylic acid
CID 170070805
2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid
CID 156731046
2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 163253091

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 156731304) is 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is Cc1ccc(COc2nccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CC4(CF)CC4)c(F)c3)n2)c(F)c1.
What is the InChIKey of 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is MAHTWNVMUKUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O3/c1-19-2-3-23(24(34)12-19)16-42-31-36-11-8-26(38-31)21-5-4-20(25(35)13-21)15-29-37-27-7-6-22(30(40)41)14-28(27)39(29)18-32(17-33)9-10-32/h2-8,11-14H,9-10,15-18H2,1H3,(H,40,41).
What are the key properties of 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?
2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 572.59 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).