4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine

C22H15F2N7O3S — CID 66863090

IUPAC4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCS(=O)(=O)c1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)nc2)n1
InChIInChI=1S/C22H15F2N7O3S/c1-35(32,33)22-26-10-8-15(29-22)13-3-2-9-25-20(13)34-12-4-7-17(27-11-12)30-21-28-16-6-5-14(23)18(24)19(16)31-21/h2-11H,1H3,(H2,27,28,30,31)
InChIKeyJATLYTJZXPCSOO-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.03
Rot. Bonds6

About 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine

4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 66863090) has the molecular formula C22H15F2N7O3S and a molecular weight of 495.47 g/mol. Its IUPAC name is 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID66863090
Molecular FormulaC22H15F2N7O3S
Molecular Weight495.47 g/mol
Exact Mass495.09
IUPAC Name4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCS(=O)(=O)c1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)nc2)n1
InChIInChI=1S/C22H15F2N7O3S/c1-35(32,33)22-26-10-8-15(29-22)13-3-2-9-25-20(13)34-12-4-7-17(27-11-12)30-21-28-16-6-5-14(23)18(24)19(16)31-21/h2-11H,1H3,(H2,27,28,30,31)
InChIKeyJATLYTJZXPCSOO-UHFFFAOYSA-N
XLogP4.03
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine (CID 66863090) is 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine is CS(=O)(=O)c1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(F)c(F)ccc4[nH]3)nc2)n1.
What is the InChIKey of 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is JATLYTJZXPCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N7O3S/c1-35(32,33)22-26-10-8-15(29-22)13-3-2-9-25-20(13)34-12-4-7-17(27-11-12)30-21-28-16-6-5-14(23)18(24)19(16)31-21/h2-11H,1H3,(H2,27,28,30,31).
What are the key properties of 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine?
4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 495.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-[5-[[3-(2-methylsulfonylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 66863090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).