7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one

C23H20F5N3O2S — CID 129227716

IUPAC7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one
SMILESO=C(Cn1cc(N2CCC2)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C23H20F5N3O2S/c24-14-4-7-30(9-14)19(32)11-31-10-18(29-5-1-6-29)21-20(22(31)33)15(12-34-21)13-2-3-17(25)16(8-13)23(26,27)28/h2-3,8,10,12,14H,1,4-7,9,11H2
InChIKeyBWDNTFPDRFHOTI-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.67
Rot. Bonds4

About 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one

7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one (PubChem CID 129227716) has the molecular formula C23H20F5N3O2S and a molecular weight of 497.49 g/mol. Its IUPAC name is 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one
PubChem CID129227716
Molecular FormulaC23H20F5N3O2S
Molecular Weight497.49 g/mol
Exact Mass497.12
IUPAC Name7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one
SMILESO=C(Cn1cc(N2CCC2)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C23H20F5N3O2S/c24-14-4-7-30(9-14)19(32)11-31-10-18(29-5-1-6-29)21-20(22(31)33)15(12-34-21)13-2-3-17(25)16(8-13)23(26,27)28/h2-3,8,10,12,14H,1,4-7,9,11H2
InChIKeyBWDNTFPDRFHOTI-UHFFFAOYSA-N
XLogP4.67
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one
CID 129219870
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride
CID 172975284
7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine
CID 158942888
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one
CID 129219519
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227736
3-(3-chloro-4-fluorophenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227424
6-bromo-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-8-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-1-one
CID 129219478
3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 145329759
3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 154954704
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
CID 129227433
5-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129219189
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227151

Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one (CID 129227716) is 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one is O=C(Cn1cc(N2CCC2)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is BWDNTFPDRFHOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N3O2S/c24-14-4-7-30(9-14)19(32)11-31-10-18(29-5-1-6-29)21-20(22(31)33)15(12-34-21)13-2-3-17(25)16(8-13)23(26,27)28/h2-3,8,10,12,14H,1,4-7,9,11H2.
What are the key properties of 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one?
7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 497.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-yl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 129227716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).