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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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