1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C22H19ClFN3O3S — CID 138610279

IUPAC1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)ccc3O[C@@H]3CNC[C@@H]3F)c2s1
InChIInChI=1S/C22H19ClFN3O3S/c23-12-1-2-18(30-19-10-25-9-16(19)24)15(7-12)14-5-6-26-17-8-13(31-22(14)17)11-27-20(28)3-4-21(27)29/h1-2,5-8,16,19,25H,3-4,9-11H2/t16-,19+/m0/s1
InChIKeyJJPFTAGLDCWDFZ-QFBILLFUSA-N
MW459.93 g/mol
LogP3.95
Rot. Bonds5

About 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138610279) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138610279
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)ccc3O[C@@H]3CNC[C@@H]3F)c2s1
InChIInChI=1S/C22H19ClFN3O3S/c23-12-1-2-18(30-19-10-25-9-16(19)24)15(7-12)14-5-6-26-17-8-13(31-22(14)17)11-27-20(28)3-4-21(27)29/h1-2,5-8,16,19,25H,3-4,9-11H2/t16-,19+/m0/s1
InChIKeyJJPFTAGLDCWDFZ-QFBILLFUSA-N
XLogP3.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.95
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-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138610279) is 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)ccc3O[C@@H]3CNC[C@@H]3F)c2s1.
What is the InChIKey of 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is JJPFTAGLDCWDFZ-QFBILLFUSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c23-12-1-2-18(30-19-10-25-9-16(19)24)15(7-12)14-5-6-26-17-8-13(31-22(14)17)11-27-20(28)3-4-21(27)29/h1-2,5-8,16,19,25H,3-4,9-11H2/t16-,19+/m0/s1.
What are the key properties of 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 459.93 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138610279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).