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

C23H18Cl2FN5O2 — CID 176510714

IUPAC2-[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
SMILESN#CCn1c(N2C[C@@H]3CC[C@H]2C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C23H18Cl2FN5O2/c24-15-9-17(11-28-10-15)31-22(32)20(14-2-4-19(26)18(25)8-14)21(29(6-5-27)23(31)33)30-12-13-1-3-16(30)7-13/h2,4,8-11,13,16H,1,3,6-7,12H2/t13-,16+/m1/s1
InChIKeyRDJOVJKMIAJSHJ-CJNGLKHVSA-N
MW486.33 g/mol
LogP4.02
Rot. Bonds4

About 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

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 (PubChem CID 176510714) has the molecular formula C23H18Cl2FN5O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176510714
Molecular FormulaC23H18Cl2FN5O2
Molecular Weight486.33 g/mol
Exact Mass485.08
IUPAC Name2-[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
SMILESN#CCn1c(N2C[C@@H]3CC[C@H]2C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C23H18Cl2FN5O2/c24-15-9-17(11-28-10-15)31-22(32)20(14-2-4-19(26)18(25)8-14)21(29(6-5-27)23(31)33)30-12-13-1-3-16(30)7-13/h2,4,8-11,13,16H,1,3,6-7,12H2/t13-,16+/m1/s1
InChIKeyRDJOVJKMIAJSHJ-CJNGLKHVSA-N
XLogP4.02
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-cyclopropyl-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510829
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
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-(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-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510833
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)-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
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-(7-chloroimidazo[1,2-a]pyridin-3-yl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCn1c(N2C[C@@H]3CC[C@H]2C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 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?
The InChIKey is RDJOVJKMIAJSHJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O2/c24-15-9-17(11-28-10-15)31-22(32)20(14-2-4-19(26)18(25)8-14)21(29(6-5-27)23(31)33)30-12-13-1-3-16(30)7-13/h2,4,8-11,13,16H,1,3,6-7,12H2/t13-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176510714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).