2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile

C30H19F5N4O6S — CID 122599585

IUPAC2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile
SMILESCn1nc(C(F)(F)C#N)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-c1ocnc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C30H19F5N4O6S/c1-39-22(11-26(38-39)29(32,33)13-36)18-5-3-15(17-8-21(31)20(12-40)25(10-17)46(2,41)42)7-19(18)28-27(37-14-43-28)16-4-6-23-24(9-16)45-30(34,35)44-23/h3-11,14,40H,12H2,1-2H3
InChIKeyUGXKEOOQMFBMPQ-UHFFFAOYSA-N
MW658.56 g/mol
LogP6.05
Rot. Bonds7

About 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile

2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile (PubChem CID 122599585) has the molecular formula C30H19F5N4O6S and a molecular weight of 658.56 g/mol. Its IUPAC name is 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile
PubChem CID122599585
Molecular FormulaC30H19F5N4O6S
Molecular Weight658.56 g/mol
Exact Mass658.09
IUPAC Name2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile
SMILESCn1nc(C(F)(F)C#N)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-c1ocnc1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C30H19F5N4O6S/c1-39-22(11-26(38-39)29(32,33)13-36)18-5-3-15(17-8-21(31)20(12-40)25(10-17)46(2,41)42)7-19(18)28-27(37-14-43-28)16-4-6-23-24(9-16)45-30(34,35)44-23/h3-11,14,40H,12H2,1-2H3
InChIKeyUGXKEOOQMFBMPQ-UHFFFAOYSA-N
XLogP6.05
TPSA140.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile with MolForge

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Related Compounds

[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[1-methyl-3-[2-(1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 86275882
2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoro-1-morpholin-4-ylethanone
CID 86275991
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 140743583
2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfanylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
CID 135267829
N-cyclopropyl-2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)phenyl]-6-methylsulfonylphenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
CID 135260170
1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
CID 147210496
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 90447084
[4-[3-[5-(3,4-dichlorophenyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447328
[4-[3-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447333
methyl 5-[4-bromo-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]phenyl]-1-methylpyrazole-3-carboxylate
CID 90461964
[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol
CID 138527008
[4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627883

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile?
The IUPAC name of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile (CID 122599585) is 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile?
The canonical SMILES for 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile is Cn1nc(C(F)(F)C#N)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-c1ocnc1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile?
The InChIKey is UGXKEOOQMFBMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F5N4O6S/c1-39-22(11-26(38-39)29(32,33)13-36)18-5-3-15(17-8-21(31)20(12-40)25(10-17)46(2,41)42)7-19(18)28-27(37-14-43-28)16-4-6-23-24(9-16)45-30(34,35)44-23/h3-11,14,40H,12H2,1-2H3.
What are the key properties of 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile?
2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile has a molecular weight of 658.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-oxazol-5-yl]-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetonitrile is sourced from PubChem (CID 122599585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).