2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol

C44H37Cl2FN6O6 — CID 175920444

IUPAC2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol
SMILESCOc1cc2ncn(-c3ccc(C(C)(O)C(C)(O)c4ccc(-n5cnc6cc(OC)c(OC)cc65)nc4-c4cccc(Cl)c4F)c(-c4cccc(Cl)c4)n3)c2cc1OC
InChIInChI=1S/C44H37Cl2FN6O6/c1-43(54,27-13-15-38(50-41(27)24-9-7-10-25(45)17-24)52-22-48-30-18-34(56-3)36(58-5)20-32(30)52)44(2,55)28-14-16-39(51-42(28)26-11-8-12-29(46)40(26)47)53-23-49-31-19-35(57-4)37(59-6)21-33(31)53/h7-23,54-55H,1-6H3
InChIKeyATYPDJKOORSOJQ-UHFFFAOYSA-N
MW835.72 g/mol
LogP9.08
Rot. Bonds11

About 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol

2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol (PubChem CID 175920444) has the molecular formula C44H37Cl2FN6O6 and a molecular weight of 835.72 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol.

Molecular Properties

Compound Name2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol
PubChem CID175920444
Molecular FormulaC44H37Cl2FN6O6
Molecular Weight835.72 g/mol
Exact Mass834.21
IUPAC Name2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol
SMILESCOc1cc2ncn(-c3ccc(C(C)(O)C(C)(O)c4ccc(-n5cnc6cc(OC)c(OC)cc65)nc4-c4cccc(Cl)c4F)c(-c4cccc(Cl)c4)n3)c2cc1OC
InChIInChI=1S/C44H37Cl2FN6O6/c1-43(54,27-13-15-38(50-41(27)24-9-7-10-25(45)17-24)52-22-48-30-18-34(56-3)36(58-5)20-32(30)52)44(2,55)28-14-16-39(51-42(28)26-11-8-12-29(46)40(26)47)53-23-49-31-19-35(57-4)37(59-6)21-33(31)53/h7-23,54-55H,1-6H3
InChIKeyATYPDJKOORSOJQ-UHFFFAOYSA-N
XLogP9.08
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.72
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol with MolForge

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Related Compounds

4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654019
4-(3-chloro-4-fluorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23653821
2-(5,6-dimethoxybenzimidazol-1-yl)-4-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 23653913
3-tert-butyl-5-(3-chloro-2-fluorophenyl)imidazol-4-amine
CID 114488561
[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
CID 71024111
2-(5,6-dimethoxybenzimidazol-1-yl)-4-(2-hydroxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 23654018
methyl 6-(5,6-dimethoxybenzimidazol-1-yl)-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 168991421
4-(3-chloro-2-fluorophenyl)-2,5-dimethoxypyridine
CID 175182286
2-(5,6-dimethoxybenzimidazol-1-yl)-4-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 23654207
6-chloro-2-(3-chlorophenyl)-3-methoxypyridine
CID 174463483
6-(3-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazin-3-amine
CID 174665315
3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]benzimidazol-5-ol
CID 141266607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol?
The IUPAC name of 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol (CID 175920444) is 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol.
What is the SMILES notation for 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol?
The canonical SMILES for 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol is COc1cc2ncn(-c3ccc(C(C)(O)C(C)(O)c4ccc(-n5cnc6cc(OC)c(OC)cc65)nc4-c4cccc(Cl)c4F)c(-c4cccc(Cl)c4)n3)c2cc1OC.
What is the InChIKey of 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol?
The InChIKey is ATYPDJKOORSOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37Cl2FN6O6/c1-43(54,27-13-15-38(50-41(27)24-9-7-10-25(45)17-24)52-22-48-30-18-34(56-3)36(58-5)20-32(30)52)44(2,55)28-14-16-39(51-42(28)26-11-8-12-29(46)40(26)47)53-23-49-31-19-35(57-4)37(59-6)21-33(31)53/h7-23,54-55H,1-6H3.
What are the key properties of 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol?
2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol has a molecular weight of 835.72 g/mol, XLogP of 9.08, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-fluorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]-3-[2-(3-chlorophenyl)-6-(5,6-dimethoxybenzimidazol-1-yl)-3-pyridinyl]butane-2,3-diol is sourced from PubChem (CID 175920444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).