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

C22H20F5N3O3 — CID 129219519

IUPAC5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one
SMILESO=C(Cn1ccc2c(c(-c3ccc(F)c(C(F)(F)F)c3)cn2CCO)c1=O)N1CCC(F)C1
InChIInChI=1S/C22H20F5N3O3/c23-14-3-5-29(10-14)19(32)12-30-6-4-18-20(21(30)33)15(11-28(18)7-8-31)13-1-2-17(24)16(9-13)22(25,26)27/h1-2,4,6,9,11,14,31H,3,5,7-8,10,12H2
InChIKeyDXZDZQRQYFAJHN-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.19
Rot. Bonds5

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

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one (PubChem CID 129219519) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one
PubChem CID129219519
Molecular FormulaC22H20F5N3O3
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC Name5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one
SMILESO=C(Cn1ccc2c(c(-c3ccc(F)c(C(F)(F)F)c3)cn2CCO)c1=O)N1CCC(F)C1
InChIInChI=1S/C22H20F5N3O3/c23-14-3-5-29(10-14)19(32)12-30-6-4-18-20(21(30)33)15(11-28(18)7-8-31)13-1-2-17(24)16(9-13)22(25,26)27/h1-2,4,6,9,11,14,31H,3,5,7-8,10,12H2
InChIKeyDXZDZQRQYFAJHN-UHFFFAOYSA-N
XLogP3.19
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[[3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-4-oxopyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
CID 163534123
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
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
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
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]-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
3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 154954704
8-(3,4-dichlorophenyl)-2-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one
CID 129227777
3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 145329759
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 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 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) is 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one is O=C(Cn1ccc2c(c(-c3ccc(F)c(C(F)(F)F)c3)cn2CCO)c1=O)N1CCC(F)C1.
What is the InChIKey of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is DXZDZQRQYFAJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3/c23-14-3-5-29(10-14)19(32)12-30-6-4-18-20(21(30)33)15(11-28(18)7-8-31)13-1-2-17(24)16(9-13)22(25,26)27/h1-2,4,6,9,11,14,31H,3,5,7-8,10,12H2.
What are the key properties of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one?
5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 469.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 129219519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).