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

C34H27ClF3N7O4 — CID 166089910

IUPAC2-[[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
SMILESCC1(C)COC[C@H]1n1c(Cc2ccc(-c3ccc(F)c(OCc4cnc(-n5ccnn5)cc4Cl)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H27ClF3N7O4/c1-34(2)17-48-16-28(34)45-27-11-20(33(46)47)10-25(38)31(27)42-30(45)12-18-3-4-19(9-24(18)37)26-6-5-23(36)32(41-26)49-15-21-14-39-29(13-22(21)35)44-8-7-40-43-44/h3-11,13-14,28H,12,15-17H2,1-2H3,(H,46,47)/t28-/m1/s1
InChIKeyBPJFHMQEDUUFIS-MUUNZHRXSA-N
MW690.08 g/mol
LogP6.61
Rot. Bonds9

About 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

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 (PubChem CID 166089910) has the molecular formula C34H27ClF3N7O4 and a molecular weight of 690.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID166089910
Molecular FormulaC34H27ClF3N7O4
Molecular Weight690.08 g/mol
Exact Mass689.18
IUPAC Name2-[[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
SMILESCC1(C)COC[C@H]1n1c(Cc2ccc(-c3ccc(F)c(OCc4cnc(-n5ccnn5)cc4Cl)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H27ClF3N7O4/c1-34(2)17-48-16-28(34)45-27-11-20(33(46)47)10-25(38)31(27)42-30(45)12-18-3-4-19(9-24(18)37)26-6-5-23(36)32(41-26)49-15-21-14-39-29(13-22(21)35)44-8-7-40-43-44/h3-11,13-14,28H,12,15-17H2,1-2H3,(H,46,47)/t28-/m1/s1
InChIKeyBPJFHMQEDUUFIS-MUUNZHRXSA-N
XLogP6.61
TPSA130.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.08
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
CID 166089813
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-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 170322984
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
[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
CID 170323152
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-[[2-chloro-4-[6-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methoxy]-5-fluoro-2-pyridinyl]-5-methylphenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 175524703
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
CID 166089225
2-[[4-[6-[[5-(1,1-difluoroethyl)-1,3-thiazol-2-yl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
CID 166088351
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-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(5-oxaspiro[2.4]heptan-7-yl)benzimidazole-5-carboxylic acid
CID 170323083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COC[C@H]1n1c(Cc2ccc(-c3ccc(F)c(OCc4cnc(-n5ccnn5)cc4Cl)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is BPJFHMQEDUUFIS-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H27ClF3N7O4/c1-34(2)17-48-16-28(34)45-27-11-20(33(46)47)10-25(38)31(27)42-30(45)12-18-3-4-19(9-24(18)37)26-6-5-23(36)32(41-26)49-15-21-14-39-29(13-22(21)35)44-8-7-40-43-44/h3-11,13-14,28H,12,15-17H2,1-2H3,(H,46,47)/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 690.08 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166089910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).