5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one

C20H16ClF5N4O2 — CID 129227765

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(=O)n(CC(=O)N3CC(F)(F)C3)cnc21
InChIInChI=1S/C20H16ClF5N4O2/c1-2-28-6-12(11-3-4-14(21)13(5-11)20(24,25)26)16-17(28)27-10-29(18(16)32)7-15(31)30-8-19(22,23)9-30/h3-6,10H,2,7-9H2,1H3
InChIKeySFPYWVFMEYAPDW-UHFFFAOYSA-N
MW474.82 g/mol
LogP4.03
Rot. Bonds4

About 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one

5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 129227765) has the molecular formula C20H16ClF5N4O2 and a molecular weight of 474.82 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID129227765
Molecular FormulaC20H16ClF5N4O2
Molecular Weight474.82 g/mol
Exact Mass474.09
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(=O)n(CC(=O)N3CC(F)(F)C3)cnc21
InChIInChI=1S/C20H16ClF5N4O2/c1-2-28-6-12(11-3-4-14(21)13(5-11)20(24,25)26)16-17(28)27-10-29(18(16)32)7-15(31)30-8-19(22,23)9-30/h3-6,10H,2,7-9H2,1H3
InChIKeySFPYWVFMEYAPDW-UHFFFAOYSA-N
XLogP4.03
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one is CCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(=O)n(CC(=O)N3CC(F)(F)C3)cnc21.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SFPYWVFMEYAPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF5N4O2/c1-2-28-6-12(11-3-4-14(21)13(5-11)20(24,25)26)16-17(28)27-10-29(18(16)32)7-15(31)30-8-19(22,23)9-30/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one?
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 474.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129227765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).