[4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide

C23H24F3N5O3S2 — CID 90453151

IUPAC[4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(CC(=O)N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1
InChIInChI=1S/C23H24F3N5O3S2/c24-23(25,26)9-18-8-19-21(28-13-29-22(19)35-18)31-11-16-5-6-17(31)10-30(16)20(32)7-14-1-3-15(4-2-14)12-36(27,33)34/h1-4,8,13,16-17H,5-7,9-12H2,(H2,27,33,34)/t16-,17-/m0/s1
InChIKeySQUYBXVEXKKZBA-IRXDYDNUSA-N
MW539.61 g/mol
LogP3.01
Rot. Bonds6

About [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide

[4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 90453151) has the molecular formula C23H24F3N5O3S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide
PubChem CID90453151
Molecular FormulaC23H24F3N5O3S2
Molecular Weight539.61 g/mol
Exact Mass539.13
IUPAC Name[4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(CC(=O)N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1
InChIInChI=1S/C23H24F3N5O3S2/c24-23(25,26)9-18-8-19-21(28-13-29-22(19)35-18)31-11-16-5-6-17(31)10-30(16)20(32)7-14-1-3-15(4-2-14)12-36(27,33)34/h1-4,8,13,16-17H,5-7,9-12H2,(H2,27,33,34)/t16-,17-/m0/s1
InChIKeySQUYBXVEXKKZBA-IRXDYDNUSA-N
XLogP3.01
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide (CID 90453151) is [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(CC(=O)N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1.
What is the InChIKey of [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is SQUYBXVEXKKZBA-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H24F3N5O3S2/c24-23(25,26)9-18-8-19-21(28-13-29-22(19)35-18)31-11-16-5-6-17(31)10-30(16)20(32)7-14-1-3-15(4-2-14)12-36(27,33)34/h1-4,8,13,16-17H,5-7,9-12H2,(H2,27,33,34)/t16-,17-/m0/s1.
What are the key properties of [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?
[4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 539.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90453151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).