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

C37H31F3N4O5 — CID 174242218

IUPAC2-[[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
SMILESCc1ncc(-c2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C5COCC5(C)C)cc4F)n3)c(F)c2)o1
InChIInChI=1S/C37H31F3N4O5/c1-20-41-16-32(49-20)21-7-8-23(26(38)11-21)17-48-35-6-4-5-29(43-35)25-15-27(39)24(12-28(25)40)14-34-42-30-10-9-22(36(45)46)13-31(30)44(34)33-18-47-19-37(33,2)3/h4-13,15-16,33H,14,17-19H2,1-3H3,(H,45,46)
InChIKeyNBJIHKGRFJFJAO-UHFFFAOYSA-N
MW668.67 g/mol
LogP7.94
Rot. Bonds9

About 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

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 (PubChem CID 174242218) has the molecular formula C37H31F3N4O5 and a molecular weight of 668.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID174242218
Molecular FormulaC37H31F3N4O5
Molecular Weight668.67 g/mol
Exact Mass668.22
IUPAC Name2-[[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
SMILESCc1ncc(-c2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C5COCC5(C)C)cc4F)n3)c(F)c2)o1
InChIInChI=1S/C37H31F3N4O5/c1-20-41-16-32(49-20)21-7-8-23(26(38)11-21)17-48-35-6-4-5-29(43-35)25-15-27(39)24(12-28(25)40)14-34-42-30-10-9-22(36(45)46)13-31(30)44(34)33-18-47-19-37(33,2)3/h4-13,15-16,33H,14,17-19H2,1-3H3,(H,45,46)
InChIKeyNBJIHKGRFJFJAO-UHFFFAOYSA-N
XLogP7.94
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[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-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089677
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-[(3S,4S)-4-(methoxymethyl)-4-methyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089484
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C5COCC5(C)C)cc4F)n3)c(F)c2)o1.
What is the InChIKey of 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?
The InChIKey is NBJIHKGRFJFJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N4O5/c1-20-41-16-32(49-20)21-7-8-23(26(38)11-21)17-48-35-6-4-5-29(43-35)25-15-27(39)24(12-28(25)40)14-34-42-30-10-9-22(36(45)46)13-31(30)44(34)33-18-47-19-37(33,2)3/h4-13,15-16,33H,14,17-19H2,1-3H3,(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 668.67 g/mol, XLogP of 7.94, 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-[[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 is sourced from PubChem (CID 174242218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).