[(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate

C22H27F6N5O3 — CID 171087831

IUPAC[(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
SMILESC[C@H](CCC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3cc(COC(F)(F)F)nn3C)nc2)C1)CC(F)(F)F
InChIInChI=1S/C22H27F6N5O3/c1-13(9-21(23,24)25)3-6-19(34)36-17-5-4-14(7-17)15-10-29-20(30-11-15)31-18-8-16(32-33(18)2)12-35-22(26,27)28/h8,10-11,13-14,17H,3-7,9,12H2,1-2H3,(H,29,30,31)/t13-,14-,17+/m1/s1
InChIKeyXYCHOKGTRLYCFR-CPUCHLNUSA-N
MW523.48 g/mol
LogP5.54
Rot. Bonds10

About [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate

[(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate (PubChem CID 171087831) has the molecular formula C22H27F6N5O3 and a molecular weight of 523.48 g/mol. Its IUPAC name is [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate.

Molecular Properties

Compound Name[(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
PubChem CID171087831
Molecular FormulaC22H27F6N5O3
Molecular Weight523.48 g/mol
Exact Mass523.20
IUPAC Name[(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
SMILESC[C@H](CCC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3cc(COC(F)(F)F)nn3C)nc2)C1)CC(F)(F)F
InChIInChI=1S/C22H27F6N5O3/c1-13(9-21(23,24)25)3-6-19(34)36-17-5-4-14(7-17)15-10-29-20(30-11-15)31-18-8-16(32-33(18)2)12-35-22(26,27)28/h8,10-11,13-14,17H,3-7,9,12H2,1-2H3,(H,29,30,31)/t13-,14-,17+/m1/s1
InChIKeyXYCHOKGTRLYCFR-CPUCHLNUSA-N
XLogP5.54
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate with MolForge

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Related Compounds

[(1S,3R)-3-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate
CID 171087248
[(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087648
[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087297
[(3S)-3-[2-[2-fluoro-4-(propan-2-ylsulfamoyl)anilino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087206
[3-[2-[[1-[1-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]amino]pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 176902409
[3-chloro-5-[3-[[(2S)-4,4,4-trifluorobutan-2-yl]carbamoyloxy]cyclopentyl]-2-pyridinyl]carbamoyl 2,4,4-trimethylpentan-2-yl carbonate
CID 177250957
bis[4-(3,4-difluorophenyl)cyclohexyl] 5-methylnonanedioate
CID 122542452
[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
CID 171087254
[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
CID 171087464
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
CID 171087639
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate
CID 154616540
[(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169141173

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?
The IUPAC name of [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate (CID 171087831) is [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate.
What is the SMILES notation for [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?
The canonical SMILES for [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate is C[C@H](CCC(=O)O[C@H]1CC[C@@H](c2cnc(Nc3cc(COC(F)(F)F)nn3C)nc2)C1)CC(F)(F)F.
What is the InChIKey of [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?
The InChIKey is XYCHOKGTRLYCFR-CPUCHLNUSA-N. The full InChI is InChI=1S/C22H27F6N5O3/c1-13(9-21(23,24)25)3-6-19(34)36-17-5-4-14(7-17)15-10-29-20(30-11-15)31-18-8-16(32-33(18)2)12-35-22(26,27)28/h8,10-11,13-14,17H,3-7,9,12H2,1-2H3,(H,29,30,31)/t13-,14-,17+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate?
[(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate has a molecular weight of 523.48 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-[[1-methyl-3-(trifluoromethoxymethyl)pyrazol-5-yl]amino]pyrimidin-5-yl]cyclopentyl] (4R)-6,6,6-trifluoro-4-methylhexanoate is sourced from PubChem (CID 171087831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).