2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C20H12Cl2F3N5O2 — CID 176510733

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(F)(F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C20H12Cl2F3N5O2/c21-12-6-13(8-27-7-12)30-18(31)16(11-1-2-15(23)14(22)5-11)17(28-9-20(24,25)10-28)29(4-3-26)19(30)32/h1-2,5-8H,4,9-10H2
InChIKeyMDIYWXHAXBNZCD-UHFFFAOYSA-N
MW482.25 g/mol
LogP3.49
Rot. Bonds4

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510733) has the molecular formula C20H12Cl2F3N5O2 and a molecular weight of 482.25 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510733
Molecular FormulaC20H12Cl2F3N5O2
Molecular Weight482.25 g/mol
Exact Mass481.03
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(F)(F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C20H12Cl2F3N5O2/c21-12-6-13(8-27-7-12)30-18(31)16(11-1-2-15(23)14(22)5-11)17(28-9-20(24,25)10-28)29(4-3-26)19(30)32/h1-2,5-8H,4,9-10H2
InChIKeyMDIYWXHAXBNZCD-UHFFFAOYSA-N
XLogP3.49
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(5-chloro-3-pyridinyl)-3-(cyanomethyl)-4-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,6-dioxopyrimidin-5-yl]-2-fluorobenzonitrile
CID 176510813
2-[3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-5-[3-(difluoromethyl)-4-fluorophenyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510780
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-cyclopropyl-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510829
2-[6-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510714
2-[5-(3-chloro-4-fluorophenyl)-6-(4-ethyl-3-oxopiperazin-1-yl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510681
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-hydroxy-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170272111
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510492
2-[5-(3-chloro-4-fluorophenyl)-6-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-3-[6-(fluoromethoxy)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510852
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510833
2-[5-(3-chloro-4-fluorophenyl)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-3-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510616
2-[5-(3-chloro-4-fluorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-3-(2-methyl-6-oxo-1H-pyridin-4-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510633
5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-methyl-1-(2-oxopropyl)pyrimidine-2,4-dione
CID 176510883

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510733) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(F)(F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is MDIYWXHAXBNZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N5O2/c21-12-6-13(8-27-7-12)30-18(31)16(11-1-2-15(23)14(22)5-11)17(28-9-20(24,25)10-28)29(4-3-26)19(30)32/h1-2,5-8H,4,9-10H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 482.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(3,3-difluoroazetidin-1-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).