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

C25H25F2N3O3S — CID 66837575

IUPAC(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2C[C@@H]3C(COc4cc(F)c(-c5ccc(S(C)(=O)=O)cc5)cc4F)[C@@H]3C2)nc1
InChIInChI=1S/C25H25F2N3O3S/c1-3-15-10-28-25(29-11-15)30-12-19-20(13-30)21(19)14-33-24-9-22(26)18(8-23(24)27)16-4-6-17(7-5-16)34(2,31)32/h4-11,19-21H,3,12-14H2,1-2H3/t19-,20+,21?
InChIKeyHIWJMJREHVSOPG-WCRBZPEASA-N
MW485.56 g/mol
LogP4.15
Rot. Bonds7

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

(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 66837575) has the molecular formula C25H25F2N3O3S and a molecular weight of 485.56 g/mol. Its IUPAC name is (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID66837575
Molecular FormulaC25H25F2N3O3S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2C[C@@H]3C(COc4cc(F)c(-c5ccc(S(C)(=O)=O)cc5)cc4F)[C@@H]3C2)nc1
InChIInChI=1S/C25H25F2N3O3S/c1-3-15-10-28-25(29-11-15)30-12-19-20(13-30)21(19)14-33-24-9-22(26)18(8-23(24)27)16-4-6-17(7-5-16)34(2,31)32/h4-11,19-21H,3,12-14H2,1-2H3/t19-,20+,21?
InChIKeyHIWJMJREHVSOPG-WCRBZPEASA-N
XLogP4.15
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane (CID 66837575) is (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2C[C@@H]3C(COc4cc(F)c(-c5ccc(S(C)(=O)=O)cc5)cc4F)[C@@H]3C2)nc1.
What is the InChIKey of (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is HIWJMJREHVSOPG-WCRBZPEASA-N. The full InChI is InChI=1S/C25H25F2N3O3S/c1-3-15-10-28-25(29-11-15)30-12-19-20(13-30)21(19)14-33-24-9-22(26)18(8-23(24)27)16-4-6-17(7-5-16)34(2,31)32/h4-11,19-21H,3,12-14H2,1-2H3/t19-,20+,21?.
What are the key properties of (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 485.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 66837575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).