3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

C35H28F4N6O4 — CID 174242144

IUPAC3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(-n5ccnn5)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C35H28F4N6O4/c1-35(2)18-48-17-30(35)45-29-13-22(34(46)47)12-27(39)32(29)42-31(45)14-19-3-4-20(11-25(19)37)28-8-7-24(36)33(41-28)49-16-21-5-6-23(15-26(21)38)44-10-9-40-43-44/h3-13,15,30H,14,16-18H2,1-2H3,(H,46,47)
InChIKeyLLUFJLSQGIGNMF-UHFFFAOYSA-N
MW672.64 g/mol
LogP6.70
Rot. Bonds9

About 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid

3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 174242144) has the molecular formula C35H28F4N6O4 and a molecular weight of 672.64 g/mol. Its IUPAC name is 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID174242144
Molecular FormulaC35H28F4N6O4
Molecular Weight672.64 g/mol
Exact Mass672.21
IUPAC Name3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(-n5ccnn5)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C35H28F4N6O4/c1-35(2)18-48-17-30(35)45-29-13-22(34(46)47)12-27(39)32(29)42-31(45)14-19-3-4-20(11-25(19)37)28-8-7-24(36)33(41-28)49-16-21-5-6-23(15-26(21)38)44-10-9-40-43-44/h3-13,15,30H,14,16-18H2,1-2H3,(H,46,47)
InChIKeyLLUFJLSQGIGNMF-UHFFFAOYSA-N
XLogP6.70
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid (CID 174242144) is 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(-n5ccnn5)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is LLUFJLSQGIGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F4N6O4/c1-35(2)18-48-17-30(35)45-29-13-22(34(46)47)12-27(39)32(29)42-31(45)14-19-3-4-20(11-25(19)37)28-8-7-24(36)33(41-28)49-16-21-5-6-23(15-26(21)38)44-10-9-40-43-44/h3-13,15,30H,14,16-18H2,1-2H3,(H,46,47).
What are the key properties of 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid?
3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 672.64 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyloxolan-3-yl)-7-fluoro-2-[[2-fluoro-4-[5-fluoro-6-[[2-fluoro-4-(triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).