3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H25ClFN3O3S — CID 138610165

IUPAC3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCN1C[C@H](F)[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)C1
InChIInChI=1S/C26H25ClFN3O3S/c1-3-30-11-20(28)22(12-30)34-23-13(2)6-14(27)7-17(23)16-4-5-29-21-8-15(35-24(16)21)10-31-25(32)18-9-19(18)26(31)33/h4-8,18-20,22H,3,9-12H2,1-2H3/t18?,19?,20-,22+/m0/s1
InChIKeyYBKKUYJEBUCKNQ-PEVXEQIPSA-N
MW514.02 g/mol
LogP4.85
Rot. Bonds6

About 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138610165) has the molecular formula C26H25ClFN3O3S and a molecular weight of 514.02 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID138610165
Molecular FormulaC26H25ClFN3O3S
Molecular Weight514.02 g/mol
Exact Mass513.13
IUPAC Name3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCN1C[C@H](F)[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)C1
InChIInChI=1S/C26H25ClFN3O3S/c1-3-30-11-20(28)22(12-30)34-23-13(2)6-14(27)7-17(23)16-4-5-29-21-8-15(35-24(16)21)10-31-25(32)18-9-19(18)26(31)33/h4-8,18-20,22H,3,9-12H2,1-2H3/t18?,19?,20-,22+/m0/s1
InChIKeyYBKKUYJEBUCKNQ-PEVXEQIPSA-N
XLogP4.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138610165) is 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]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-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCN1C[C@H](F)[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)C1.
What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is YBKKUYJEBUCKNQ-PEVXEQIPSA-N. The full InChI is InChI=1S/C26H25ClFN3O3S/c1-3-30-11-20(28)22(12-30)34-23-13(2)6-14(27)7-17(23)16-4-5-29-21-8-15(35-24(16)21)10-31-25(32)18-9-19(18)26(31)33/h4-8,18-20,22H,3,9-12H2,1-2H3/t18?,19?,20-,22+/m0/s1.
What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 514.02 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 138610165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).