3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H21F4N3O3S — CID 138610585

IUPAC3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C25H21F4N3O3S/c1-11-4-12(25(27,28)29)5-15(21(11)35-20-9-30-8-18(20)26)14-2-3-31-19-6-13(36-22(14)19)10-32-23(33)16-7-17(16)24(32)34/h2-6,16-18,20,30H,7-10H2,1H3/t16?,17?,18-,20+/m0/s1
InChIKeyTVRLNMLMZUOAJO-QQGUTBHFSA-N
MW519.52 g/mol
LogP4.48
Rot. Bonds5

About 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138610585) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 g/mol. Its IUPAC name is 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID138610585
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C25H21F4N3O3S/c1-11-4-12(25(27,28)29)5-15(21(11)35-20-9-30-8-18(20)26)14-2-3-31-19-6-13(36-22(14)19)10-32-23(33)16-7-17(16)24(32)34/h2-6,16-18,20,30H,7-10H2,1H3/t16?,17?,18-,20+/m0/s1
InChIKeyTVRLNMLMZUOAJO-QQGUTBHFSA-N
XLogP4.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138610585) is 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.
What is the InChIKey of 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is TVRLNMLMZUOAJO-QQGUTBHFSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/c1-11-4-12(25(27,28)29)5-15(21(11)35-20-9-30-8-18(20)26)14-2-3-31-19-6-13(36-22(14)19)10-32-23(33)16-7-17(16)24(32)34/h2-6,16-18,20,30H,7-10H2,1H3/t16?,17?,18-,20+/m0/s1.
What are the key properties of 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 519.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methyl-5-(trifluoromethyl)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138610585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).