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

C21H14Cl2F3N5O2 — CID 170272040

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H14Cl2F3N5O2/c22-13-6-14(8-28-7-13)31-20(32)17(11-1-2-16(24)15(23)5-11)19(30(4-3-27)21(31)33)29-9-12(10-29)18(25)26/h1-2,5-8,12,18H,4,9-10H2
InChIKeyABHIRXYIBZFPQB-UHFFFAOYSA-N
MW496.28 g/mol
LogP3.73
Rot. Bonds5

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

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 170272040) has the molecular formula C21H14Cl2F3N5O2 and a molecular weight of 496.28 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID170272040
Molecular FormulaC21H14Cl2F3N5O2
Molecular Weight496.28 g/mol
Exact Mass495.05
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC(C(F)F)C2)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C21H14Cl2F3N5O2/c22-13-6-14(8-28-7-13)31-20(32)17(11-1-2-16(24)15(23)5-11)19(30(4-3-27)21(31)33)29-9-12(10-29)18(25)26/h1-2,5-8,12,18H,4,9-10H2
InChIKeyABHIRXYIBZFPQB-UHFFFAOYSA-N
XLogP3.73
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-Chloro-phenyl)-1-(2,6-difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 11375912
Secutrelvir
CID 172879835
5-[5-(3-chlorophenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
CID 170716828
(5S)-5-[(5-chloro-2-fluorophenyl)methyl]-3-(5-fluoro-3-pyridinyl)imidazolidine-2,4-dione
CID 167966353
2-[6-Chloro-5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170271882
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-[5-(3-Chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(2-fluoro-2-methylpropyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170272136
2-[5-(3-Chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510459
2-[5-(3-Chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-2,4-dioxo-6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-1-yl]acetonitrile
CID 176510460
2-[5-(3-Chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510461
2-[3-(5-Chloro-3-pyridinyl)-6-(1,3-dihydroisoindol-2-yl)-2,4-dioxo-5-(3,4,5-trifluorobenzoyl)pyrimidin-1-yl]acetonitrile
CID 176510462
2-[1-(5-Chloro-3-pyridinyl)-4-(1,3-dihydroisoindol-2-yl)-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]pyrimidin-5-yl]acetonitrile
CID 176510465

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 170272040) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-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-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC(C(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-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is ABHIRXYIBZFPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O2/c22-13-6-14(8-28-7-13)31-20(32)17(11-1-2-16(24)15(23)5-11)19(30(4-3-27)21(31)33)29-9-12(10-29)18(25)26/h1-2,5-8,12,18H,4,9-10H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 496.28 g/mol, XLogP of 3.73, 5 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-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 170272040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).