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

C34H27Cl2F2N7O4 — CID 174242132

IUPAC7-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
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-n5ccnn5)cc4Cl)n3)cc2F)nc2c(Cl)cc(C(=O)O)cc21
InChIInChI=1S/C34H27Cl2F2N7O4/c1-34(2)17-48-16-28(34)45-27-10-19(33(46)47)8-23(36)32(27)42-30(45)11-18-9-25(38)21(12-24(18)37)26-4-3-5-31(41-26)49-15-20-14-39-29(13-22(20)35)44-7-6-40-43-44/h3-10,12-14,28H,11,15-17H2,1-2H3,(H,46,47)
InChIKeySNAMJRYUYPEWOQ-UHFFFAOYSA-N
MW706.54 g/mol
LogP7.12
Rot. Bonds9

About 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

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 (PubChem CID 174242132) has the molecular formula C34H27Cl2F2N7O4 and a molecular weight of 706.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID174242132
Molecular FormulaC34H27Cl2F2N7O4
Molecular Weight706.54 g/mol
Exact Mass705.15
IUPAC Name7-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
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-n5ccnn5)cc4Cl)n3)cc2F)nc2c(Cl)cc(C(=O)O)cc21
InChIInChI=1S/C34H27Cl2F2N7O4/c1-34(2)17-48-16-28(34)45-27-10-19(33(46)47)8-23(36)32(27)42-30(45)11-18-9-25(38)21(12-24(18)37)26-4-3-5-31(41-26)49-15-20-14-39-29(13-22(20)35)44-7-6-40-43-44/h3-10,12-14,28H,11,15-17H2,1-2H3,(H,46,47)
InChIKeySNAMJRYUYPEWOQ-UHFFFAOYSA-N
XLogP7.12
TPSA130.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.54
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
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-[(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-[(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-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 170345119
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-[(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-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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-n5ccnn5)cc4Cl)n3)cc2F)nc2c(Cl)cc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is SNAMJRYUYPEWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F2N7O4/c1-34(2)17-48-16-28(34)45-27-10-19(33(46)47)8-23(36)32(27)42-30(45)11-18-9-25(38)21(12-24(18)37)26-4-3-5-31(41-26)49-15-20-14-39-29(13-22(20)35)44-7-6-40-43-44/h3-10,12-14,28H,11,15-17H2,1-2H3,(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 706.54 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174242132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).