1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C27H27F3N4O4S — CID 164871428

IUPAC1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESC[C@]1(CO)C[C@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1
InChIInChI=1S/C27H27F3N4O4S/c1-26(14-35)11-16(12-32-26)33-6-7-38-21-9-15(27(28,29)30)8-19(24(21)33)18-4-5-31-20-10-17(39-25(18)20)13-34-22(36)2-3-23(34)37/h4-5,8-10,16,32,35H,2-3,6-7,11-14H2,1H3/t16-,26+/m0/s1
InChIKeyQEBLORRYUQDMDM-YHAMSUFESA-N
MW560.60 g/mol
LogP3.94
Rot. Bonds5

About 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 164871428) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID164871428
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Name1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESC[C@]1(CO)C[C@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1
InChIInChI=1S/C27H27F3N4O4S/c1-26(14-35)11-16(12-32-26)33-6-7-38-21-9-15(27(28,29)30)8-19(24(21)33)18-4-5-31-20-10-17(39-25(18)20)13-34-22(36)2-3-23(34)37/h4-5,8-10,16,32,35H,2-3,6-7,11-14H2,1H3/t16-,26+/m0/s1
InChIKeyQEBLORRYUQDMDM-YHAMSUFESA-N
XLogP3.94
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

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
1-[[7-[3-Methyl-2-piperidin-3-yloxy-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 138609778
4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile
CID 164871322
ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol
CID 164871494
4-[(3R)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
CID 164871540
1-[[7-[4-(5-Azaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 164871567
4-[(3S)-5,5-dimethylpyrrolidin-3-yl]-5-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]-6-methylthieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
CID 164871584
tert-butyl (2R,4S)-4-[5-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 164871753
2-[[7-[4-[(7R)-5-azaspiro[3.4]octan-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-methylpyridazin-3-one
CID 164871789
3,3,4-Trimethyl-1-[[7-[2-methyl-3-pyrrolidin-3-yloxy-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 169957253
tert-butyl (2S,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 170428891
tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 170428897

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 164871428) is 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is C[C@]1(CO)C[C@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CN6C(=O)CCC6=O)sc45)c32)CN1.
What is the InChIKey of 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is QEBLORRYUQDMDM-YHAMSUFESA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-26(14-35)11-16(12-32-26)33-6-7-38-21-9-15(27(28,29)30)8-19(24(21)33)18-4-5-31-20-10-17(39-25(18)20)13-34-22(36)2-3-23(34)37/h4-5,8-10,16,32,35H,2-3,6-7,11-14H2,1H3/t16-,26+/m0/s1.
What are the key properties of 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 560.60 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-5-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164871428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).