2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C24H18F6N4O3S — CID 118217546

IUPAC2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccccc3)C2)nc1
InChIInChI=1S/C24H18F6N4O3S/c25-23(26,27)22(35,24(28,29)30)18-8-6-17(7-9-18)21(38(36,37)19-4-2-1-3-5-19)10-11-34(15-21)20-32-13-16(12-31)14-33-20/h1-9,13-14,35H,10-11,15H2
InChIKeyFEKIGBFHMYMHDO-UHFFFAOYSA-N
MW556.49 g/mol
LogP4.24
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 118217546) has the molecular formula C24H18F6N4O3S and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID118217546
Molecular FormulaC24H18F6N4O3S
Molecular Weight556.49 g/mol
Exact Mass556.10
IUPAC Name2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccccc3)C2)nc1
InChIInChI=1S/C24H18F6N4O3S/c25-23(26,27)22(35,24(28,29)30)18-8-6-17(7-9-18)21(38(36,37)19-4-2-1-3-5-19)10-11-34(15-21)20-32-13-16(12-31)14-33-20/h1-9,13-14,35H,10-11,15H2
InChIKeyFEKIGBFHMYMHDO-UHFFFAOYSA-N
XLogP4.24
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 118207967
2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 118217613
2-[(3S)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 118217621
US11078186, Example 29
CID 142754753
US11078186, Example 31
CID 142754754
US11078186, Example 30
CID 142754771
1-[2-Fluoro-4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
CID 118443411
2,2-Dimethyl-1-pyrimidin-5-yl-1-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]propan-1-ol
CID 118443413
2-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 123233356
1-[4-[4-(1,1-Difluoroethylsulfanyl)phenyl]-2-(trifluoromethyl)phenyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
CID 123784227
2-[3-(Benzenesulfinyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 134374246
2-[(3S,4R)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 134506920

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 118217546) is 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCC(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccccc3)C2)nc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is FEKIGBFHMYMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O3S/c25-23(26,27)22(35,24(28,29)30)18-8-6-17(7-9-18)21(38(36,37)19-4-2-1-3-5-19)10-11-34(15-21)20-32-13-16(12-31)14-33-20/h1-9,13-14,35H,10-11,15H2.
What are the key properties of 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 556.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118217546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).