2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

C20H19F3N8O2S — CID 155688551

IUPAC2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C20H19F3N8O2S/c21-20(22,23)13-30-12-15(11-27-30)18-14(9-24)10-26-19(29-18)28-16-4-7-31(8-5-16)34(32,33)17-3-1-2-6-25-17/h1-3,6,10-12,16H,4-5,7-8,13H2,(H,26,28,29)
InChIKeyYRMCFRAIIGMZRN-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.43
Rot. Bonds6

About 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (PubChem CID 155688551) has the molecular formula C20H19F3N8O2S and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
PubChem CID155688551
Molecular FormulaC20H19F3N8O2S
Molecular Weight492.49 g/mol
Exact Mass492.13
IUPAC Name2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C20H19F3N8O2S/c21-20(22,23)13-30-12-15(11-27-30)18-14(9-24)10-26-19(29-18)28-16-4-7-31(8-5-16)34(32,33)17-3-1-2-6-25-17/h1-3,6,10-12,16H,4-5,7-8,13H2,(H,26,28,29)
InChIKeyYRMCFRAIIGMZRN-UHFFFAOYSA-N
XLogP2.43
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (CID 155688551) is 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The InChIKey is YRMCFRAIIGMZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2S/c21-20(22,23)13-30-12-15(11-27-30)18-14(9-24)10-26-19(29-18)28-16-4-7-31(8-5-16)34(32,33)17-3-1-2-6-25-17/h1-3,6,10-12,16H,4-5,7-8,13H2,(H,26,28,29).
What are the key properties of 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile has a molecular weight of 492.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).