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

C19H27F3N4O3S — CID 136761201

IUPAC(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCS(=O)(=O)C4)C3)cc2N1
InChIInChI=1S/C19H27F3N4O3S/c1-11(2)14-7-16(19(20,21)22)26-17(23-14)8-15(24-26)12-3-5-25(9-12)18(27)13-4-6-30(28,29)10-13/h8,11-14,16,23H,3-7,9-10H2,1-2H3/t12?,13?,14-,16+/m0/s1
InChIKeyXHFPQTXVKJHYOC-VKJZCYHPSA-N
MW448.51 g/mol
LogP2.58
Rot. Bonds3

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

(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 136761201) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID136761201
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCS(=O)(=O)C4)C3)cc2N1
InChIInChI=1S/C19H27F3N4O3S/c1-11(2)14-7-16(19(20,21)22)26-17(23-14)8-15(24-26)12-3-5-25(9-12)18(27)13-4-6-30(28,29)10-13/h8,11-14,16,23H,3-7,9-10H2,1-2H3/t12?,13?,14-,16+/m0/s1
InChIKeyXHFPQTXVKJHYOC-VKJZCYHPSA-N
XLogP2.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[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 136761201) is (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CCN(C(=O)C4CCS(=O)(=O)C4)C3)cc2N1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XHFPQTXVKJHYOC-VKJZCYHPSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-11(2)14-7-16(19(20,21)22)26-17(23-14)8-15(24-26)12-3-5-25(9-12)18(27)13-4-6-30(28,29)10-13/h8,11-14,16,23H,3-7,9-10H2,1-2H3/t12?,13?,14-,16+/m0/s1.
What are the key properties of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 448.51 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 136761201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).