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2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C29H25F2N5O4 — CID 175524284

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

IUPAC2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCn1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)n1
InChIInChI=1S/C29H25F2N5O4/c1-35-9-7-19(34-35)16-40-28-4-2-3-24(33-28)21-14-22(30)18(11-23(21)31)13-27-32-25-6-5-17(29(37)38)12-26(25)36(27)15-20-8-10-39-20/h2-7,9,11-12,14,20H,8,10,13,15-16H2,1H3,(H,37,38)
InChIKeyPMNDWAFWFBMLML-UHFFFAOYSA-N
MW545.55 g/mol
LogP4.77
Rot. Bonds9

About 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524284) has the molecular formula C29H25F2N5O4 and a molecular weight of 545.55 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID175524284
Molecular FormulaC29H25F2N5O4
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCn1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)n1
InChIInChI=1S/C29H25F2N5O4/c1-35-9-7-19(34-35)16-40-28-4-2-3-24(33-28)21-14-22(30)18(11-23(21)31)13-27-32-25-6-5-17(29(37)38)12-26(25)36(27)15-20-8-10-39-20/h2-7,9,11-12,14,20H,8,10,13,15-16H2,1H3,(H,37,38)
InChIKeyPMNDWAFWFBMLML-UHFFFAOYSA-N
XLogP4.77
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524284) is 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)n1.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is PMNDWAFWFBMLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O4/c1-35-9-7-19(34-35)16-40-28-4-2-3-24(33-28)21-14-22(30)18(11-23(21)31)13-27-32-25-6-5-17(29(37)38)12-26(25)36(27)15-20-8-10-39-20/h2-7,9,11-12,14,20H,8,10,13,15-16H2,1H3,(H,37,38).
What are the key properties of 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 545.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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