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

C68H50Cl2F8N8O8 — CID 170322984

IUPAC2-[[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
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/2C34H25ClF4N4O4/c2*1-34(2)16-46-15-29(34)43-28-10-20(33(44)45)9-26(39)31(28)42-30(43)11-19-8-25(38)21(12-22(19)35)27-6-5-23(36)32(41-27)47-14-18-4-3-17(13-40)7-24(18)37/h2*3-10,12,29H,11,14-16H2,1-2H3,(H,44,45)
InChIKeyFRMXIOAILNWCQR-UHFFFAOYSA-N
MW1330.09 g/mol
LogP15.29
Rot. Bonds16

About 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

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 (PubChem CID 170322984) has the molecular formula C68H50Cl2F8N8O8 and a molecular weight of 1330.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170322984
Molecular FormulaC68H50Cl2F8N8O8
Molecular Weight1330.09 g/mol
Exact Mass1328.30
IUPAC Name2-[[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
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/2C34H25ClF4N4O4/c2*1-34(2)16-46-15-29(34)43-28-10-20(33(44)45)9-26(39)31(28)42-30(43)11-19-8-25(38)21(12-22(19)35)27-6-5-23(36)32(41-27)47-14-18-4-3-17(13-40)7-24(18)37/h2*3-10,12,29H,11,14-16H2,1-2H3,(H,44,45)
InChIKeyFRMXIOAILNWCQR-UHFFFAOYSA-N
XLogP15.29
TPSA220.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.09
LogP ≤ 515.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
[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-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089536
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-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089534
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-cyano-2,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089154
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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2Cl)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is FRMXIOAILNWCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H25ClF4N4O4/c2*1-34(2)16-46-15-29(34)43-28-10-20(33(44)45)9-26(39)31(28)42-30(43)11-19-8-25(38)21(12-22(19)35)27-6-5-23(36)32(41-27)47-14-18-4-3-17(13-40)7-24(18)37/h2*3-10,12,29H,11,14-16H2,1-2H3,(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 1330.09 g/mol, XLogP of 15.29, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170322984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).