(5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C18H28F3N5O2S — CID 136891400

IUPAC(5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)C1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)N4CCCC4)C3)cc2N1
InChIInChI=1S/C18H28F3N5O2S/c1-12(2)14-9-16(18(19,20)21)26-17(22-14)10-15(23-26)13-5-8-25(11-13)29(27,28)24-6-3-4-7-24/h10,12-14,16,22H,3-9,11H2,1-2H3/t13-,14?,16+/m0/s1
InChIKeyHITRSAAUIWNPSX-XWDNMSNZSA-N
MW435.52 g/mol
LogP2.96
Rot. Bonds4

About (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136891400) has the molecular formula C18H28F3N5O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136891400
Molecular FormulaC18H28F3N5O2S
Molecular Weight435.52 g/mol
Exact Mass435.19
IUPAC Name(5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)C1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)N4CCCC4)C3)cc2N1
InChIInChI=1S/C18H28F3N5O2S/c1-12(2)14-9-16(18(19,20)21)26-17(22-14)10-15(23-26)13-5-8-25(11-13)29(27,28)24-6-3-4-7-24/h10,12-14,16,22H,3-9,11H2,1-2H3/t13-,14?,16+/m0/s1
InChIKeyHITRSAAUIWNPSX-XWDNMSNZSA-N
XLogP2.96
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7R)-5-propan-2-yl-2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136891357
(5S,7R)-5-propan-2-yl-2-(1-pyrrolidin-1-ylsulfonylpiperidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761142
(1-methylpyrazol-3-yl)-[(3S)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 135963333
(5S,7R)-2-(1-methylsulfonylpiperidin-2-yl)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761140
(1,5-dimethylpyrazol-4-yl)-[(3R)-3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735489
1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 136761269
3-(1,2-oxazol-5-yl)-1-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 136761204
(5R,7R)-5-ethyl-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136760447
(4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 137072598
(4-methylthiadiazol-5-yl)-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 136761283
[(1R,2R)-2-methylcyclopropyl]-[(3R)-3-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 137090412
2-(4-methylpyrazol-1-yl)-1-[4-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 136761290

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136891400) is (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)C1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(S(=O)(=O)N4CCCC4)C3)cc2N1.
What is the InChIKey of (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is HITRSAAUIWNPSX-XWDNMSNZSA-N. The full InChI is InChI=1S/C18H28F3N5O2S/c1-12(2)14-9-16(18(19,20)21)26-17(22-14)10-15(23-26)13-5-8-25(11-13)29(27,28)24-6-3-4-7-24/h10,12-14,16,22H,3-9,11H2,1-2H3/t13-,14?,16+/m0/s1.
What are the key properties of (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 435.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-propan-2-yl-2-[(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136891400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).