1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H24F3N3O3S — CID 138609775

IUPAC1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CCCNC1
InChIInChI=1S/C25H24F3N3O3S/c1-14-9-15(25(26,27)28)10-19(23(14)34-16-3-2-7-29-12-16)18-6-8-30-20-11-17(35-24(18)20)13-31-21(32)4-5-22(31)33/h6,8-11,16,29H,2-5,7,12-13H2,1H3/t16-/m0/s1
InChIKeyLWKXPQQLORHWOB-INIZCTEOSA-N
MW503.55 g/mol
LogP5.07
Rot. Bonds5

About 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138609775) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138609775
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CCCNC1
InChIInChI=1S/C25H24F3N3O3S/c1-14-9-15(25(26,27)28)10-19(23(14)34-16-3-2-7-29-12-16)18-6-8-30-20-11-17(35-24(18)20)13-31-21(32)4-5-22(31)33/h6,8-11,16,29H,2-5,7,12-13H2,1H3/t16-/m0/s1
InChIKeyLWKXPQQLORHWOB-INIZCTEOSA-N
XLogP5.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138609775) is 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@H]1CCCNC1.
What is the InChIKey of 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is LWKXPQQLORHWOB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-14-9-15(25(26,27)28)10-19(23(14)34-16-3-2-7-29-12-16)18-6-8-30-20-11-17(35-24(18)20)13-31-21(32)4-5-22(31)33/h6,8-11,16,29H,2-5,7,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 503.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[3-methyl-2-[(3S)-piperidin-3-yl]oxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138609775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).