5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C22H22F3N7O2S — CID 175814842

IUPAC5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)N1CCC(c2cc(-c3cn[nH]c3)c(-c3cccc(C(F)(F)F)c3)c3nc(N)nn23)CC1
InChIInChI=1S/C22H22F3N7O2S/c1-35(33,34)31-7-5-13(6-8-31)18-10-17(15-11-27-28-12-15)19(20-29-21(26)30-32(18)20)14-3-2-4-16(9-14)22(23,24)25/h2-4,9-13H,5-8H2,1H3,(H2,26,30)(H,27,28)
InChIKeyVLIIDNQNKSHOPK-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.53
Rot. Bonds4

About 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 175814842) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID175814842
Molecular FormulaC22H22F3N7O2S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC Name5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)N1CCC(c2cc(-c3cn[nH]c3)c(-c3cccc(C(F)(F)F)c3)c3nc(N)nn23)CC1
InChIInChI=1S/C22H22F3N7O2S/c1-35(33,34)31-7-5-13(6-8-31)18-10-17(15-11-27-28-12-15)19(20-29-21(26)30-32(18)20)14-3-2-4-16(9-14)22(23,24)25/h2-4,9-13H,5-8H2,1H3,(H2,26,30)(H,27,28)
InChIKeyVLIIDNQNKSHOPK-UHFFFAOYSA-N
XLogP3.53
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 175814842) is 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)N1CCC(c2cc(-c3cn[nH]c3)c(-c3cccc(C(F)(F)F)c3)c3nc(N)nn23)CC1.
What is the InChIKey of 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VLIIDNQNKSHOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c1-35(33,34)31-7-5-13(6-8-31)18-10-17(15-11-27-28-12-15)19(20-29-21(26)30-32(18)20)14-3-2-4-16(9-14)22(23,24)25/h2-4,9-13H,5-8H2,1H3,(H2,26,30)(H,27,28).
What are the key properties of 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 505.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylpiperidin-4-yl)-7-(1H-pyrazol-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 175814842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).