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

C16H25F3N4O2S — CID 136761297

IUPAC(5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)S(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1
InChIInChI=1S/C16H25F3N4O2S/c1-10(2)26(24,25)22-6-4-12(5-7-22)13-9-15-20-11(3)8-14(16(17,18)19)23(15)21-13/h9-12,14,20H,4-8H2,1-3H3/t11-,14-/m1/s1
InChIKeyWVRCMUNJAGTXGF-BXUZGUMPSA-N
MW394.46 g/mol
LogP3.11
Rot. Bonds3

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

(5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136761297) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136761297
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name(5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)S(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1
InChIInChI=1S/C16H25F3N4O2S/c1-10(2)26(24,25)22-6-4-12(5-7-22)13-9-15-20-11(3)8-14(16(17,18)19)23(15)21-13/h9-12,14,20H,4-8H2,1-3H3/t11-,14-/m1/s1
InChIKeyWVRCMUNJAGTXGF-BXUZGUMPSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136761297) is (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)S(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1.
What is the InChIKey of (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is WVRCMUNJAGTXGF-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-10(2)26(24,25)22-6-4-12(5-7-22)13-9-15-20-11(3)8-14(16(17,18)19)23(15)21-13/h9-12,14,20H,4-8H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 394.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-methyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136761297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).