4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole

C25H19F2N5O3S — CID 57433634

IUPAC4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Cc3c(F)cncc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C25H19F2N5O3S/c1-2-36(33,34)23-7-6-16(12-30-23)35-17-9-15(10-18-19(26)13-28-14-20(18)27)24-22(11-17)31-25(32-24)21-5-3-4-8-29-21/h3-9,11-14H,2,10H2,1H3,(H,31,32)
InChIKeyNIGSAFIVBZHNRS-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.87
Rot. Bonds7

About 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole

4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole (PubChem CID 57433634) has the molecular formula C25H19F2N5O3S and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole
PubChem CID57433634
Molecular FormulaC25H19F2N5O3S
Molecular Weight507.52 g/mol
Exact Mass507.12
IUPAC Name4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Cc3c(F)cncc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C25H19F2N5O3S/c1-2-36(33,34)23-7-6-16(12-30-23)35-17-9-15(10-18-19(26)13-28-14-20(18)27)24-22(11-17)31-25(32-24)21-5-3-4-8-29-21/h3-9,11-14H,2,10H2,1H3,(H,31,32)
InChIKeyNIGSAFIVBZHNRS-UHFFFAOYSA-N
XLogP4.87
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole (CID 57433634) is 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole is CCS(=O)(=O)c1ccc(Oc2cc(Cc3c(F)cncc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1.
What is the InChIKey of 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is NIGSAFIVBZHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S/c1-2-36(33,34)23-7-6-16(12-30-23)35-17-9-15(10-18-19(26)13-28-14-20(18)27)24-22(11-17)31-25(32-24)21-5-3-4-8-29-21/h3-9,11-14H,2,10H2,1H3,(H,31,32).
What are the key properties of 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole?
4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 507.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluoro-4-pyridinyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 57433634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).