2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

C23H16Cl2F3N5O2 — CID 172879835

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C23H16Cl2F3N5O2/c24-14-6-15(8-30-7-14)33-20(34)18(13-1-2-17(26)16(25)5-13)19(32(4-3-29)21(33)35)31-11-22(12-31)9-23(27,28)10-22/h1-2,5-8H,4,9-12H2
InChIKeySFQLCDMAEZUPES-UHFFFAOYSA-N
MW522.31 g/mol
LogP4.27
Rot. Bonds4

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 172879835) has the molecular formula C23H16Cl2F3N5O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID172879835
Molecular FormulaC23H16Cl2F3N5O2
Molecular Weight522.31 g/mol
Exact Mass521.06
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESN#CCn1c(N2CC3(C2)CC(F)(F)C3)c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C23H16Cl2F3N5O2/c24-14-6-15(8-30-7-14)33-20(34)18(13-1-2-17(26)16(25)5-13)19(32(4-3-29)21(33)35)31-11-22(12-31)9-23(27,28)10-22/h1-2,5-8H,4,9-12H2
InChIKeySFQLCDMAEZUPES-UHFFFAOYSA-N
XLogP4.27
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-[5-(3-chlorophenyl)-6-oxo-1-pyridin-3-yl-3-pyridinyl]-1H-pyrimidine-2,4-dione
CID 170716828
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-[3-(difluoromethyl)azetidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 170272040
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-[5-(3-Chloro-4-fluorophenyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-3-[6-(difluoromethyl)pyrazin-2-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510468
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510472
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3R)-3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510473

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 172879835) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is N#CCn1c(N2CC3(C2)CC(F)(F)C3)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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is SFQLCDMAEZUPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N5O2/c24-14-6-15(8-30-7-14)33-20(34)18(13-1-2-17(26)16(25)5-13)19(32(4-3-29)21(33)35)31-11-22(12-31)9-23(27,28)10-22/h1-2,5-8H,4,9-12H2.
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 522.31 g/mol, XLogP of 4.27, 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-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 172879835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).