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

C19H20F3N9O2S — CID 155688708

IUPAC2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIInChI=1S/C19H20F3N9O2S/c1-29-10-16(25-12-29)34(32,33)31-4-2-15(3-5-31)27-18-24-7-13(6-23)17(28-18)14-8-26-30(9-14)11-19(20,21)22/h7-10,12,15H,2-5,11H2,1H3,(H,24,27,28)
InChIKeyRCNKCTKLWHVLHI-UHFFFAOYSA-N
MW495.49 g/mol
LogP1.77
Rot. Bonds6

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

2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (PubChem CID 155688708) has the molecular formula C19H20F3N9O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
PubChem CID155688708
Molecular FormulaC19H20F3N9O2S
Molecular Weight495.49 g/mol
Exact Mass495.14
IUPAC Name2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIInChI=1S/C19H20F3N9O2S/c1-29-10-16(25-12-29)34(32,33)31-4-2-15(3-5-31)27-18-24-7-13(6-23)17(28-18)14-8-26-30(9-14)11-19(20,21)22/h7-10,12,15H,2-5,11H2,1H3,(H,24,27,28)
InChIKeyRCNKCTKLWHVLHI-UHFFFAOYSA-N
XLogP1.77
TPSA134.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile (CID 155688708) is 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1.
What is the InChIKey of 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
The InChIKey is RCNKCTKLWHVLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N9O2S/c1-29-10-16(25-12-29)34(32,33)31-4-2-15(3-5-31)27-18-24-7-13(6-23)17(28-18)14-8-26-30(9-14)11-19(20,21)22/h7-10,12,15H,2-5,11H2,1H3,(H,24,27,28).
What are the key properties of 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile?
2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile has a molecular weight of 495.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).