6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene

C25H23F2N3O3S — CID 123424515

IUPAC6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene
SMILESCCc1cnc(N2CC3=C(COc4cc(F)c(-c5ccc(S(C)(=O)=O)cc5)c(F)c4)C3C2)nc1
InChIInChI=1S/C25H23F2N3O3S/c1-3-15-10-28-25(29-11-15)30-12-19-20(13-30)21(19)14-33-17-8-22(26)24(23(27)9-17)16-4-6-18(7-5-16)34(2,31)32/h4-11,19H,3,12-14H2,1-2H3
InChIKeyKIPKSDUZGBYECG-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.21
Rot. Bonds7

About 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene

6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene (PubChem CID 123424515) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene.

Molecular Properties

Compound Name6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene
PubChem CID123424515
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene
SMILESCCc1cnc(N2CC3=C(COc4cc(F)c(-c5ccc(S(C)(=O)=O)cc5)c(F)c4)C3C2)nc1
InChIInChI=1S/C25H23F2N3O3S/c1-3-15-10-28-25(29-11-15)30-12-19-20(13-30)21(19)14-33-17-8-22(26)24(23(27)9-17)16-4-6-18(7-5-16)34(2,31)32/h4-11,19H,3,12-14H2,1-2H3
InChIKeyKIPKSDUZGBYECG-UHFFFAOYSA-N
XLogP4.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
5-ethyl-2-[4-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidin-1-yl]pyrimidine
CID 44612357
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
CID 71556526
5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
CID 142712728
(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
CID 56959698
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1,3-benzothiazole
CID 54596967
(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 66837635
5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
CID 57414870
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 147226565

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene?
The IUPAC name of 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene (CID 123424515) is 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene.
What is the SMILES notation for 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene?
The canonical SMILES for 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene is CCc1cnc(N2CC3=C(COc4cc(F)c(-c5ccc(S(C)(=O)=O)cc5)c(F)c4)C3C2)nc1.
What is the InChIKey of 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene?
The InChIKey is KIPKSDUZGBYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-3-15-10-28-25(29-11-15)30-12-19-20(13-30)21(19)14-33-17-8-22(26)24(23(27)9-17)16-4-6-18(7-5-16)34(2,31)32/h4-11,19H,3,12-14H2,1-2H3.
What are the key properties of 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene?
6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene has a molecular weight of 483.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene is sourced from PubChem (CID 123424515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).