2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

C35H28ClF3N6O4 — CID 166089277

IUPAC2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-n5ccnc5)cc4Cl)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C35H28ClF3N6O4/c1-35(2)17-48-16-29(35)45-28-10-20(34(46)47)9-26(39)33(28)43-31(45)11-19-8-25(38)22(12-24(19)37)27-4-3-5-32(42-27)49-15-21-14-41-30(13-23(21)36)44-7-6-40-18-44/h3-10,12-14,18,29H,11,15-17H2,1-2H3,(H,46,47)
InChIKeyPTOPUVLYSPNHNQ-UHFFFAOYSA-N
MW689.09 g/mol
LogP7.22
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 166089277) has the molecular formula C35H28ClF3N6O4 and a molecular weight of 689.09 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
PubChem CID166089277
Molecular FormulaC35H28ClF3N6O4
Molecular Weight689.09 g/mol
Exact Mass688.18
IUPAC Name2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-n5ccnc5)cc4Cl)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C35H28ClF3N6O4/c1-35(2)17-48-16-29(35)45-28-10-20(34(46)47)9-26(39)33(28)43-31(45)11-19-8-25(38)22(12-24(19)37)27-4-3-5-32(42-27)49-15-21-14-41-30(13-23(21)36)44-7-6-40-18-44/h3-10,12-14,18,29H,11,15-17H2,1-2H3,(H,46,47)
InChIKeyPTOPUVLYSPNHNQ-UHFFFAOYSA-N
XLogP7.22
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.09
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-2-[[4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242132
2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 174242287
2-[[2,5-difluoro-4-[6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 175524690
2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 174242400
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-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089111
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-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-[(3S)-4,4-dimethyloxolan-3-yl]imidazo[4,5-c]pyridine-6-carboxylic acid
CID 166089717
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-[[2-chloro-4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089663
2-[[4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
CID 166089910
methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
CID 166089265

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (CID 166089277) is 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-n5ccnc5)cc4Cl)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is PTOPUVLYSPNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClF3N6O4/c1-35(2)17-48-16-29(35)45-28-10-20(34(46)47)9-26(39)33(28)43-31(45)11-19-8-25(38)22(12-24(19)37)27-4-3-5-32(42-27)49-15-21-14-41-30(13-23(21)36)44-7-6-40-18-44/h3-10,12-14,18,29H,11,15-17H2,1-2H3,(H,46,47).
What are the key properties of 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 689.09 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).