1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine

C23H26F3N5O2S — CID 56679325

IUPAC1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine
SMILESCS(=O)(=O)c1ccc(N2CCC(NC(c3cccnc3)c3cnn(CC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N5O2S/c1-34(32,33)21-6-4-20(5-7-21)30-11-8-19(9-12-30)29-22(17-3-2-10-27-13-17)18-14-28-31(15-18)16-23(24,25)26/h2-7,10,13-15,19,22,29H,8-9,11-12,16H2,1H3
InChIKeyIGNYRNDMRNGLJE-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.59
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine

1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine (PubChem CID 56679325) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine
PubChem CID56679325
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine
SMILESCS(=O)(=O)c1ccc(N2CCC(NC(c3cccnc3)c3cnn(CC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N5O2S/c1-34(32,33)21-6-4-20(5-7-21)30-11-8-19(9-12-30)29-22(17-3-2-10-27-13-17)18-14-28-31(15-18)16-23(24,25)26/h2-7,10,13-15,19,22,29H,8-9,11-12,16H2,1H3
InChIKeyIGNYRNDMRNGLJE-UHFFFAOYSA-N
XLogP3.59
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine (CID 56679325) is 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine is CS(=O)(=O)c1ccc(N2CCC(NC(c3cccnc3)c3cnn(CC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is IGNYRNDMRNGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-34(32,33)21-6-4-20(5-7-21)30-11-8-19(9-12-30)29-22(17-3-2-10-27-13-17)18-14-28-31(15-18)16-23(24,25)26/h2-7,10,13-15,19,22,29H,8-9,11-12,16H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine?
1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 493.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-N-[pyridin-3-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 56679325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).