1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione

C25H25ClFN3O3S — CID 138609715

IUPAC1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc([C@H](C)N4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@H]1F
InChIInChI=1S/C25H25ClFN3O3S/c1-13-9-15(26)10-17(24(13)33-20-6-7-28-12-18(20)27)16-5-8-29-19-11-21(34-25(16)19)14(2)30-22(31)3-4-23(30)32/h5,8-11,14,18,20,28H,3-4,6-7,12H2,1-2H3/t14-,18+,20+/m0/s1
InChIKeyXMGDDQYRBNWFBN-BOUXLOLZSA-N
MW502.01 g/mol
LogP5.21
Rot. Bonds5

About 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione

1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 138609715) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID138609715
Molecular FormulaC25H25ClFN3O3S
Molecular Weight502.01 g/mol
Exact Mass501.13
IUPAC Name1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc([C@H](C)N4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@H]1F
InChIInChI=1S/C25H25ClFN3O3S/c1-13-9-15(26)10-17(24(13)33-20-6-7-28-12-18(20)27)16-5-8-29-19-11-21(34-25(16)19)14(2)30-22(31)3-4-23(30)32/h5,8-11,14,18,20,28H,3-4,6-7,12H2,1-2H3/t14-,18+,20+/m0/s1
InChIKeyXMGDDQYRBNWFBN-BOUXLOLZSA-N
XLogP5.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.21
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 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione (CID 138609715) is 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc([C@H](C)N4C(=O)CCC4=O)sc23)c1O[C@@H]1CCNC[C@H]1F.
What is the InChIKey of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is XMGDDQYRBNWFBN-BOUXLOLZSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-13-9-15(26)10-17(24(13)33-20-6-7-28-12-18(20)27)16-5-8-29-19-11-21(34-25(16)19)14(2)30-22(31)3-4-23(30)32/h5,8-11,14,18,20,28H,3-4,6-7,12H2,1-2H3/t14-,18+,20+/m0/s1.
What are the key properties of 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione?
1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 502.01 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[7-[5-chloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138609715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).