2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone

C17H12ClF3N4O — CID 175851105

IUPAC2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
SMILESO=C(Cn1cnc2ncc(-c3ccc(F)c(Cl)c3)c-2c1)N1CC(F)(F)C1
InChIInChI=1S/C17H12ClF3N4O/c18-13-3-10(1-2-14(13)19)11-4-22-16-12(11)5-24(9-23-16)6-15(26)25-7-17(20,21)8-25/h1-5,9H,6-8H2
InChIKeyWYNVVBWMZMFXBY-UHFFFAOYSA-N
MW380.76 g/mol
LogP3.32
Rot. Bonds3

About 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone

2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone (PubChem CID 175851105) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
PubChem CID175851105
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
SMILESO=C(Cn1cnc2ncc(-c3ccc(F)c(Cl)c3)c-2c1)N1CC(F)(F)C1
InChIInChI=1S/C17H12ClF3N4O/c18-13-3-10(1-2-14(13)19)11-4-22-16-12(11)5-24(9-23-16)6-15(26)25-7-17(20,21)8-25/h1-5,9H,6-8H2
InChIKeyWYNVVBWMZMFXBY-UHFFFAOYSA-N
XLogP3.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 129227436
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129236081
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 129227765
[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]methanol
CID 63086692
5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 129227368
2-(3-chloro-4-fluorophenyl)-5-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 160506733
8-(3,4-dichlorophenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-methylpyrrolo[1,2-a]pyrazin-1-one
CID 129227475
8-(5,6-dichloro-3-pyridinyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-4-methylpyrrolo[1,2-a]pyrazin-1-one
CID 129227474
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 129218191
1-(3-chloro-4-fluorophenyl)-7-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-3-methylimidazo[1,5-a]pyrazin-8-one;2-[1-(3-chloro-4-fluorophenyl)-3-methyl-8-oxoimidazo[1,5-a]pyrazin-7-yl]acetic acid;3-fluoro-3-methylazetidine;hydrochloride
CID 161377461
6-[3-(3-chloro-4-fluorophenyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134202619

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone (CID 175851105) is 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone is O=C(Cn1cnc2ncc(-c3ccc(F)c(Cl)c3)c-2c1)N1CC(F)(F)C1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone?
The InChIKey is WYNVVBWMZMFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-13-3-10(1-2-14(13)19)11-4-22-16-12(11)5-24(9-23-16)6-15(26)25-7-17(20,21)8-25/h1-5,9H,6-8H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone?
2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone has a molecular weight of 380.76 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-3-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 175851105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).