5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol

C21H24ClN5O3S — CID 72948541

IUPAC5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol
SMILESCC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H24ClN5O3S/c1-21(2,28)8-4-10-26-17-6-5-14(22)11-16(17)24-19(26)13-27-18-12-23-9-7-15(18)20(25-27)31(3,29)30/h5-7,9,11-12,28H,4,8,10,13H2,1-3H3
InChIKeyXPHPTPUAKPYADB-UHFFFAOYSA-N
MW461.98 g/mol
LogP3.44
Rot. Bonds7

About 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol

5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol (PubChem CID 72948541) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol.

Molecular Properties

Compound Name5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol
PubChem CID72948541
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol
SMILESCC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H24ClN5O3S/c1-21(2,28)8-4-10-26-17-6-5-14(22)11-16(17)24-19(26)13-27-18-12-23-9-7-15(18)20(25-27)31(3,29)30/h5-7,9,11-12,28H,4,8,10,13H2,1-3H3
InChIKeyXPHPTPUAKPYADB-UHFFFAOYSA-N
XLogP3.44
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol?
The IUPAC name of 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol (CID 72948541) is 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol.
What is the SMILES notation for 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol?
The canonical SMILES for 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol is CC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21.
What is the InChIKey of 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol?
The InChIKey is XPHPTPUAKPYADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-21(2,28)8-4-10-26-17-6-5-14(22)11-16(17)24-19(26)13-27-18-12-23-9-7-15(18)20(25-27)31(3,29)30/h5-7,9,11-12,28H,4,8,10,13H2,1-3H3.
What are the key properties of 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol?
5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol has a molecular weight of 461.98 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol is sourced from PubChem (CID 72948541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).