ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one

C32H38F2N4O2S — CID 176707993

IUPACethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one
SMILESCC.Cc1ncc(C23CC(c4ccc([C@@H](C)Nc5ccc(F)cc5S(C)=O)cc(F)cc(C)c(=O)n4C)(C2)C3)cn1
InChIInChI=1S/C30H32F2N4O2S.C2H6/c1-18-10-24(32)11-21(19(2)35-25-8-7-23(31)12-26(25)39(5)38)6-9-27(36(4)28(18)37)30-15-29(16-30,17-30)22-13-33-20(3)34-14-22;1-2/h6-14,19,35H,15-17H2,1-5H3;1-2H3/b18-10+,21-6-,24-11+,27-9-;/t19-,29?,30?,39?;/m1./s1
InChIKeyZRXNWXYEELHLHH-TVBIIRIISA-N
MW580.75 g/mol
LogP6.50
Rot. Bonds6

About ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one

ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one (PubChem CID 176707993) has the molecular formula C32H38F2N4O2S and a molecular weight of 580.75 g/mol. Its IUPAC name is ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one.

Molecular Properties

Compound Nameethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one
PubChem CID176707993
Molecular FormulaC32H38F2N4O2S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Nameethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one
SMILESCC.Cc1ncc(C23CC(c4ccc([C@@H](C)Nc5ccc(F)cc5S(C)=O)cc(F)cc(C)c(=O)n4C)(C2)C3)cn1
InChIInChI=1S/C30H32F2N4O2S.C2H6/c1-18-10-24(32)11-21(19(2)35-25-8-7-23(31)12-26(25)39(5)38)6-9-27(36(4)28(18)37)30-15-29(16-30,17-30)22-13-33-20(3)34-14-22;1-2/h6-14,19,35H,15-17H2,1-5H3;1-2H3/b18-10+,21-6-,24-11+,27-9-;/t19-,29?,30?,39?;/m1./s1
InChIKeyZRXNWXYEELHLHH-TVBIIRIISA-N
XLogP6.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one?
The IUPAC name of ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one (CID 176707993) is ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one.
What is the SMILES notation for ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one?
The canonical SMILES for ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one is CC.Cc1ncc(C23CC(c4ccc([C@@H](C)Nc5ccc(F)cc5S(C)=O)cc(F)cc(C)c(=O)n4C)(C2)C3)cn1.
What is the InChIKey of ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one?
The InChIKey is ZRXNWXYEELHLHH-TVBIIRIISA-N. The full InChI is InChI=1S/C30H32F2N4O2S.C2H6/c1-18-10-24(32)11-21(19(2)35-25-8-7-23(31)12-26(25)39(5)38)6-9-27(36(4)28(18)37)30-15-29(16-30,17-30)22-13-33-20(3)34-14-22;1-2/h6-14,19,35H,15-17H2,1-5H3;1-2H3/b18-10+,21-6-,24-11+,27-9-;/t19-,29?,30?,39?;/m1./s1.
What are the key properties of ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one?
ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one has a molecular weight of 580.75 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-7-[(1R)-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-1,3-dimethyl-10-[3-(2-methylpyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]azecin-2-one is sourced from PubChem (CID 176707993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).