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

C24H18F6N4O2S — CID 134374246

IUPAC2-[3-(benzenesulfinyl)-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)c3ccccc3)C2)nc1
InChIInChI=1S/C24H18F6N4O2S/c25-23(26,27)22(35,24(28,29)30)18-8-6-17(7-9-18)21(37(36)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
InChIKeyJZVINUOGLBUUBL-UHFFFAOYSA-N
MW540.49 g/mol
LogP4.57
Rot. Bonds5

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

2-[3-(benzenesulfinyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 134374246) has the molecular formula C24H18F6N4O2S and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[3-(benzenesulfinyl)-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-(benzenesulfinyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID134374246
Molecular FormulaC24H18F6N4O2S
Molecular Weight540.49 g/mol
Exact Mass540.11
IUPAC Name2-[3-(benzenesulfinyl)-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)c3ccccc3)C2)nc1
InChIInChI=1S/C24H18F6N4O2S/c25-23(26,27)22(35,24(28,29)30)18-8-6-17(7-9-18)21(37(36)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
InChIKeyJZVINUOGLBUUBL-UHFFFAOYSA-N
XLogP4.57
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfinyl)-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-(benzenesulfinyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 134374246) is 2-[3-(benzenesulfinyl)-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-(benzenesulfinyl)-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-(benzenesulfinyl)-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)c3ccccc3)C2)nc1.
What is the InChIKey of 2-[3-(benzenesulfinyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is JZVINUOGLBUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O2S/c25-23(26,27)22(35,24(28,29)30)18-8-6-17(7-9-18)21(37(36)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-(benzenesulfinyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[3-(benzenesulfinyl)-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 540.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfinyl)-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 134374246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).