2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane

C25H25F2N3OS — CID 123886843

IUPAC2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane
SMILESCCc1cnc(N2C3CCC2C(Oc2c(F)cc(-c4ccc(SC)cc4)cc2F)C3)nc1
InChIInChI=1S/C25H25F2N3OS/c1-3-15-13-28-25(29-14-15)30-18-6-9-22(30)23(12-18)31-24-20(26)10-17(11-21(24)27)16-4-7-19(32-2)8-5-16/h4-5,7-8,10-11,13-14,18,22-23H,3,6,9,12H2,1-2H3
InChIKeyFTAPOKXJEXALQV-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.89
Rot. Bonds6

About 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane

2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane (PubChem CID 123886843) has the molecular formula C25H25F2N3OS and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane
PubChem CID123886843
Molecular FormulaC25H25F2N3OS
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane
SMILESCCc1cnc(N2C3CCC2C(Oc2c(F)cc(-c4ccc(SC)cc4)cc2F)C3)nc1
InChIInChI=1S/C25H25F2N3OS/c1-3-15-13-28-25(29-14-15)30-18-6-9-22(30)23(12-18)31-24-20(26)10-17(11-21(24)27)16-4-7-19(32-2)8-5-16/h4-5,7-8,10-11,13-14,18,22-23H,3,6,9,12H2,1-2H3
InChIKeyFTAPOKXJEXALQV-UHFFFAOYSA-N
XLogP5.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane (CID 123886843) is 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane is CCc1cnc(N2C3CCC2C(Oc2c(F)cc(-c4ccc(SC)cc4)cc2F)C3)nc1.
What is the InChIKey of 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is FTAPOKXJEXALQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3OS/c1-3-15-13-28-25(29-14-15)30-18-6-9-22(30)23(12-18)31-24-20(26)10-17(11-21(24)27)16-4-7-19(32-2)8-5-16/h4-5,7-8,10-11,13-14,18,22-23H,3,6,9,12H2,1-2H3.
What are the key properties of 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane?
2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 453.56 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(4-methylsulfanylphenyl)phenoxy]-7-(5-ethylpyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123886843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).