2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C36H31F3N6O4 — CID 166089965

IUPAC2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
SMILESCn1nncc1-c1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)n2)c(F)c1
InChIInChI=1S/C36H31F3N6O4/c1-36(2)19-48-18-32(36)45-30-13-21(35(46)47)9-10-29(30)41-33(45)14-23-12-27(39)24(15-26(23)38)28-5-4-6-34(42-28)49-17-22-8-7-20(11-25(22)37)31-16-40-43-44(31)3/h4-13,15-16,32H,14,17-19H2,1-3H3,(H,46,47)/t32-/m1/s1
InChIKeySORUTAZIHXTMMB-JGCGQSQUSA-N
MW668.68 g/mol
LogP6.78
Rot. Bonds9

About 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089965) has the molecular formula C36H31F3N6O4 and a molecular weight of 668.68 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
PubChem CID166089965
Molecular FormulaC36H31F3N6O4
Molecular Weight668.68 g/mol
Exact Mass668.24
IUPAC Name2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
SMILESCn1nncc1-c1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)n2)c(F)c1
InChIInChI=1S/C36H31F3N6O4/c1-36(2)19-48-18-32(36)45-30-13-21(35(46)47)9-10-29(30)41-33(45)14-23-12-27(39)24(15-26(23)38)28-5-4-6-34(42-28)49-17-22-8-7-20(11-25(22)37)31-16-40-43-44(31)3/h4-13,15-16,32H,14,17-19H2,1-3H3,(H,46,47)/t32-/m1/s1
InChIKeySORUTAZIHXTMMB-JGCGQSQUSA-N
XLogP6.78
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242218
2-[[2,5-difluoro-4-[6-[(2,3,4-trifluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242238
2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 170322952
2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089677
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089468
2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089390
2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089111
2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166087916
[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-[2-(3-methyltriazol-4-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylate
CID 170345096
2-[[2,5-difluoro-4-[6-[[4-(1,2,4-triazol-1-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242178
2-[[2,5-difluoro-4-[6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 175524599
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089572

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089965) is 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is Cn1nncc1-c1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@@H]4COCC4(C)C)cc3F)n2)c(F)c1.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
The InChIKey is SORUTAZIHXTMMB-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H31F3N6O4/c1-36(2)19-48-18-32(36)45-30-13-21(35(46)47)9-10-29(30)41-33(45)14-23-12-27(39)24(15-26(23)38)28-5-4-6-34(42-28)49-17-22-8-7-20(11-25(22)37)31-16-40-43-44(31)3/h4-13,15-16,32H,14,17-19H2,1-3H3,(H,46,47)/t32-/m1/s1.
What are the key properties of 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 668.68 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(3-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).