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

C30H22F5N3O5 — CID 175524444

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

IUPAC2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C(F)(F)F)o5)n4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C30H22F5N3O5/c31-21-13-20(23-2-1-3-28(37-23)42-15-19-5-7-26(43-19)30(33,34)35)22(32)10-17(21)12-27-36-24-6-4-16(29(39)40)11-25(24)38(27)14-18-8-9-41-18/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,39,40)
InChIKeyOYBFCMDEQWFPHP-UHFFFAOYSA-N
MW599.51 g/mol
LogP6.65
Rot. Bonds9

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

2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524444) has the molecular formula C30H22F5N3O5 and a molecular weight of 599.51 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID175524444
Molecular FormulaC30H22F5N3O5
Molecular Weight599.51 g/mol
Exact Mass599.15
IUPAC Name2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C(F)(F)F)o5)n4)cc3F)n(CC3CCO3)c2c1
InChIInChI=1S/C30H22F5N3O5/c31-21-13-20(23-2-1-3-28(37-23)42-15-19-5-7-26(43-19)30(33,34)35)22(32)10-17(21)12-27-36-24-6-4-16(29(39)40)11-25(24)38(27)14-18-8-9-41-18/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,39,40)
InChIKeyOYBFCMDEQWFPHP-UHFFFAOYSA-N
XLogP6.65
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524444) is 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-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-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C(F)(F)F)o5)n4)cc3F)n(CC3CCO3)c2c1.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is OYBFCMDEQWFPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5N3O5/c31-21-13-20(23-2-1-3-28(37-23)42-15-19-5-7-26(43-19)30(33,34)35)22(32)10-17(21)12-27-36-24-6-4-16(29(39)40)11-25(24)38(27)14-18-8-9-41-18/h1-7,10-11,13,18H,8-9,12,14-15H2,(H,39,40).
What are the key properties of 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 599.51 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[[5-(trifluoromethyl)furan-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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