2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole

C36H40F6N6O8S3 — CID 126750492

IUPAC2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC(C)(C#N)c1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)n3)CCO2)[nH]n1.CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(S(C)(=O)=O)n[nH]2)C1
InChIInChI=1S/C19H21F3N4O3S.C17H19F3N2O5S2/c1-17(2,11-23)15-9-12(25-26-15)13-10-18(3,7-8-29-13)30(27,28)16-6-4-5-14(24-16)19(20,21)22;1-16(29(25,26)12-5-3-4-11(8-12)17(18,19)20)6-7-27-14(10-16)13-9-15(22-21-13)28(2,23)24/h4-6,9,13H,7-8,10H2,1-3H3,(H,25,26);3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)
InChIKeyRNYLAKNAOVDPKX-UHFFFAOYSA-N
MW894.94 g/mol
LogP6.62
Rot. Bonds8

About 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole

2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (PubChem CID 126750492) has the molecular formula C36H40F6N6O8S3 and a molecular weight of 894.94 g/mol. Its IUPAC name is 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
PubChem CID126750492
Molecular FormulaC36H40F6N6O8S3
Molecular Weight894.94 g/mol
Exact Mass894.20
IUPAC Name2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
SMILESCC(C)(C#N)c1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)n3)CCO2)[nH]n1.CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(S(C)(=O)=O)n[nH]2)C1
InChIInChI=1S/C19H21F3N4O3S.C17H19F3N2O5S2/c1-17(2,11-23)15-9-12(25-26-15)13-10-18(3,7-8-29-13)30(27,28)16-6-4-5-14(24-16)19(20,21)22;1-16(29(25,26)12-5-3-4-11(8-12)17(18,19)20)6-7-27-14(10-16)13-9-15(22-21-13)28(2,23)24/h4-6,9,13H,7-8,10H2,1-3H3,(H,25,26);3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22)
InChIKeyRNYLAKNAOVDPKX-UHFFFAOYSA-N
XLogP6.62
TPSA214.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.94
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole with MolForge

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Related Compounds

3-(2-methylsulfonylpropan-2-yl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744557
3-(2-methylpropylsulfonyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 126744537
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-3-yl]oxetan-3-ol
CID 126744560
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
3-[6-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]acetonitrile
CID 126744644
1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
CID 126744295
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The IUPAC name of 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole (CID 126750492) is 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole.
What is the SMILES notation for 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The canonical SMILES for 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is CC(C)(C#N)c1cc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)n3)CCO2)[nH]n1.CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2cc(S(C)(=O)=O)n[nH]2)C1.
What is the InChIKey of 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
The InChIKey is RNYLAKNAOVDPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S.C17H19F3N2O5S2/c1-17(2,11-23)15-9-12(25-26-15)13-10-18(3,7-8-29-13)30(27,28)16-6-4-5-14(24-16)19(20,21)22;1-16(29(25,26)12-5-3-4-11(8-12)17(18,19)20)6-7-27-14(10-16)13-9-15(22-21-13)28(2,23)24/h4-6,9,13H,7-8,10H2,1-3H3,(H,25,26);3-5,8-9,14H,6-7,10H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole?
2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole has a molecular weight of 894.94 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[4-methyl-4-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]oxan-2-yl]-1H-pyrazol-3-yl]propanenitrile;3-methylsulfonyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole is sourced from PubChem (CID 126750492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).