8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H25N7O3S — CID 68775738

IUPAC8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Oc2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1
InChIInChI=1S/C22H25N7O3S/c1-33(30,31)19-8-6-18(7-9-19)32-20-5-4-12-29-21(20)25-22(26-29)24-17-15-23-28(16-17)14-13-27-10-2-3-11-27/h4-9,12,15-16H,2-3,10-11,13-14H2,1H3,(H,24,26)
InChIKeyVFMMGCYNGABEAU-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.96
Rot. Bonds8

About 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 68775738) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID68775738
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Oc2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1
InChIInChI=1S/C22H25N7O3S/c1-33(30,31)19-8-6-18(7-9-19)32-20-5-4-12-29-21(20)25-22(26-29)24-17-15-23-28(16-17)14-13-27-10-2-3-11-27/h4-9,12,15-16H,2-3,10-11,13-14H2,1H3,(H,24,26)
InChIKeyVFMMGCYNGABEAU-UHFFFAOYSA-N
XLogP2.96
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 68775738) is 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)c1ccc(Oc2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1.
What is the InChIKey of 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VFMMGCYNGABEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-33(30,31)19-8-6-18(7-9-19)32-20-5-4-12-29-21(20)25-22(26-29)24-17-15-23-28(16-17)14-13-27-10-2-3-11-27/h4-9,12,15-16H,2-3,10-11,13-14H2,1H3,(H,24,26).
What are the key properties of 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 467.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfonylphenoxy)-N-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 68775738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).