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

C20H22ClN5O3S — CID 72948536

IUPAC4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN5O3S/c1-20(2,27)7-9-25-16-5-4-13(21)10-15(16)23-18(25)12-26-17-11-22-8-6-14(17)19(24-26)30(3,28)29/h4-6,8,10-11,27H,7,9,12H2,1-3H3
InChIKeyONOKYKSBUJAQHT-UHFFFAOYSA-N
MW447.95 g/mol
LogP3.05
Rot. Bonds6

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

4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol (PubChem CID 72948536) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol
PubChem CID72948536
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN5O3S/c1-20(2,27)7-9-25-16-5-4-13(21)10-15(16)23-18(25)12-26-17-11-22-8-6-14(17)19(24-26)30(3,28)29/h4-6,8,10-11,27H,7,9,12H2,1-3H3
InChIKeyONOKYKSBUJAQHT-UHFFFAOYSA-N
XLogP3.05
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol (CID 72948536) is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is ONOKYKSBUJAQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-20(2,27)7-9-25-16-5-4-13(21)10-15(16)23-18(25)12-26-17-11-22-8-6-14(17)19(24-26)30(3,28)29/h4-6,8,10-11,27H,7,9,12H2,1-3H3.
What are the key properties of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol?
4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 447.95 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 72948536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).