(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H25F3N4O2S — CID 136761140

IUPAC(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCCN3S(C)(=O)=O)cc2N1
InChIInChI=1S/C16H25F3N4O2S/c1-10(2)11-8-14(16(17,18)19)23-15(20-11)9-12(21-23)13-6-4-5-7-22(13)26(3,24)25/h9-11,13-14,20H,4-8H2,1-3H3/t11-,13?,14+/m0/s1
InChIKeyVGNAWJDUFCWWGC-JDZGAICCSA-N
MW394.46 g/mol
LogP3.31
Rot. Bonds3

About (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136761140) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136761140
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCCN3S(C)(=O)=O)cc2N1
InChIInChI=1S/C16H25F3N4O2S/c1-10(2)11-8-14(16(17,18)19)23-15(20-11)9-12(21-23)13-6-4-5-7-22(13)26(3,24)25/h9-11,13-14,20H,4-8H2,1-3H3/t11-,13?,14+/m0/s1
InChIKeyVGNAWJDUFCWWGC-JDZGAICCSA-N
XLogP3.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136761140) is (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCCCN3S(C)(=O)=O)cc2N1.
What is the InChIKey of (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is VGNAWJDUFCWWGC-JDZGAICCSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-10(2)11-8-14(16(17,18)19)23-15(20-11)9-12(21-23)13-6-4-5-7-22(13)26(3,24)25/h9-11,13-14,20H,4-8H2,1-3H3/t11-,13?,14+/m0/s1.
What are the key properties of (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 394.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136761140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).