5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole

C24H18F2N6O5S — CID 23145680

IUPAC5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole
SMILESCc1cnc(-c2nc3cc(Oc4cccnc4OC(F)F)c(Oc4ccc(S(C)(=O)=O)nc4)cc3[nH]2)cn1
InChIInChI=1S/C24H18F2N6O5S/c1-13-10-29-17(12-28-13)22-31-15-8-19(35-14-5-6-21(30-11-14)38(2,33)34)20(9-16(15)32-22)36-18-4-3-7-27-23(18)37-24(25)26/h3-12,24H,1-2H3,(H,31,32)
InChIKeyQOFACCKOCOWSJS-UHFFFAOYSA-N
MW540.51 g/mol
LogP4.71
Rot. Bonds8

About 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole

5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole (PubChem CID 23145680) has the molecular formula C24H18F2N6O5S and a molecular weight of 540.51 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole
PubChem CID23145680
Molecular FormulaC24H18F2N6O5S
Molecular Weight540.51 g/mol
Exact Mass540.10
IUPAC Name5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole
SMILESCc1cnc(-c2nc3cc(Oc4cccnc4OC(F)F)c(Oc4ccc(S(C)(=O)=O)nc4)cc3[nH]2)cn1
InChIInChI=1S/C24H18F2N6O5S/c1-13-10-29-17(12-28-13)22-31-15-8-19(35-14-5-6-21(30-11-14)38(2,33)34)20(9-16(15)32-22)36-18-4-3-7-27-23(18)37-24(25)26/h3-12,24H,1-2H3,(H,31,32)
InChIKeyQOFACCKOCOWSJS-UHFFFAOYSA-N
XLogP4.71
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(2-fluorophenoxy)-6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole
CID 23145540
2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzamide
CID 11785921
5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole
CID 23145462
5,6-dimethoxy-2-(2-methoxy-3-pyridinyl)-1H-benzimidazole
CID 62874984
6-[2-(1-fluoroethyl)pyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1H-benzimidazole
CID 23145205
2-(5-methylpyrazin-2-yl)-3H-imidazo[4,5-c]pyridine
CID 63269092
1-[[4-(1H-imidazo[4,5-b]pyridin-2-yl)-2-[(6-methylsulfonyl-3-pyridinyl)oxy]phenyl]methyl]piperidin-2-one
CID 118454360
1-[2-[6-(3-fluoro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145182
1-[(2S,4S)-4-fluoro-2-[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 67482526
1-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-5-sulfanylpyrrolidin-2-one
CID 141254244
1-[[2-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-(6-propoxy-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-2-one
CID 118454278
2-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-1H-imidazole-4-carbaldehyde
CID 155311087

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole?
The IUPAC name of 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole (CID 23145680) is 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole.
What is the SMILES notation for 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole?
The canonical SMILES for 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole is Cc1cnc(-c2nc3cc(Oc4cccnc4OC(F)F)c(Oc4ccc(S(C)(=O)=O)nc4)cc3[nH]2)cn1.
What is the InChIKey of 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole?
The InChIKey is QOFACCKOCOWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O5S/c1-13-10-29-17(12-28-13)22-31-15-8-19(35-14-5-6-21(30-11-14)38(2,33)34)20(9-16(15)32-22)36-18-4-3-7-27-23(18)37-24(25)26/h3-12,24H,1-2H3,(H,31,32).
What are the key properties of 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole?
5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole has a molecular weight of 540.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)-3-pyridinyl]oxy]-2-(5-methylpyrazin-2-yl)-6-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-benzimidazole is sourced from PubChem (CID 23145680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).