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

C18H25F3N4O3S — CID 136760798

IUPAC(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CCS(=O)(=O)C3)C1)N2
InChIInChI=1S/C18H25F3N4O3S/c1-11-7-16-22-14(8-15(18(19,20)21)25(16)23-11)12-3-2-5-24(9-12)17(26)13-4-6-29(27,28)10-13/h7,12-15,22H,2-6,8-10H2,1H3/t12?,13?,14-,15+/m0/s1
InChIKeyCJBZOOYMCMBOMK-PFSRBDOWSA-N
MW434.48 g/mol
LogP2.15
Rot. Bonds2

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

(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 136760798) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID136760798
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CCS(=O)(=O)C3)C1)N2
InChIInChI=1S/C18H25F3N4O3S/c1-11-7-16-22-14(8-15(18(19,20)21)25(16)23-11)12-3-2-5-24(9-12)17(26)13-4-6-29(27,28)10-13/h7,12-15,22H,2-6,8-10H2,1H3/t12?,13?,14-,15+/m0/s1
InChIKeyCJBZOOYMCMBOMK-PFSRBDOWSA-N
XLogP2.15
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 136760792
2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136760778
5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136760808
cyclopentyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136860578
cyclopropyl-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760818
1-methyl-5-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyridin-2-one
CID 136760800
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136860608
[(3R)-3-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136763513
1-tert-butyl-4-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 136760863
5,5-dimethyl-4-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136760599
ethyl (5S,7R)-5-[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136735198
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 136760798) is (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CCS(=O)(=O)C3)C1)N2.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is CJBZOOYMCMBOMK-PFSRBDOWSA-N. The full InChI is InChI=1S/C18H25F3N4O3S/c1-11-7-16-22-14(8-15(18(19,20)21)25(16)23-11)12-3-2-5-24(9-12)17(26)13-4-6-29(27,28)10-13/h7,12-15,22H,2-6,8-10H2,1H3/t12?,13?,14-,15+/m0/s1.
What are the key properties of (1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 434.48 g/mol, XLogP of 2.15, 2 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)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 136760798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).