2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C20H18F4N4O3S — CID 95802112

IUPAC2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)C3)cc2n1
InChIInChI=1S/C20H18F4N4O3S/c1-12-8-17(20(22,23)24)28-18(25-12)9-16(26-28)13-6-7-27(10-13)19(29)11-32(30,31)15-4-2-14(21)3-5-15/h2-5,8-9,13H,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyGGSIETVMXRSOKL-CYBMUJFWSA-N
MW470.45 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95802112) has the molecular formula C20H18F4N4O3S and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95802112
Molecular FormulaC20H18F4N4O3S
Molecular Weight470.45 g/mol
Exact Mass470.10
IUPAC Name2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)C3)cc2n1
InChIInChI=1S/C20H18F4N4O3S/c1-12-8-17(20(22,23)24)28-18(25-12)9-16(26-28)13-6-7-27(10-13)19(29)11-32(30,31)15-4-2-14(21)3-5-15/h2-5,8-9,13H,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyGGSIETVMXRSOKL-CYBMUJFWSA-N
XLogP2.99
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 95802104
3-(3-methylpyrazol-1-yl)-1-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110242785
9H-fluoren-9-ylmethyl (3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 95802116
1-ethyl-4-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110238602
[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92553430
2-[(3S)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92553458
2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955651
(5-methoxy-1H-indol-3-yl)-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110243504
[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 46951323
2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92580998
benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 95802101
3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 51599135

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95802112) is 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)C3)cc2n1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is GGSIETVMXRSOKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F4N4O3S/c1-12-8-17(20(22,23)24)28-18(25-12)9-16(26-28)13-6-7-27(10-13)19(29)11-32(30,31)15-4-2-14(21)3-5-15/h2-5,8-9,13H,6-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 470.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95802112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).