2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid

C22H17F2N5O4 — CID 178112061

IUPAC2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(-c2ccccc2)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O
InChIInChI=1S/C22H17F2N5O4/c1-12(22(31)32)16-10-26-18(13-5-3-2-4-6-13)29(21(16)30)11-15-8-7-14(9-25-15)19-27-28-20(33-19)17(23)24/h2-10,12,17H,11H2,1H3,(H,31,32)
InChIKeyXUJPKSPNFRLACS-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.53
Rot. Bonds7

About 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid

2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid (PubChem CID 178112061) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid
PubChem CID178112061
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(-c2ccccc2)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O
InChIInChI=1S/C22H17F2N5O4/c1-12(22(31)32)16-10-26-18(13-5-3-2-4-6-13)29(21(16)30)11-15-8-7-14(9-25-15)19-27-28-20(33-19)17(23)24/h2-10,12,17H,11H2,1H3,(H,31,32)
InChIKeyXUJPKSPNFRLACS-UHFFFAOYSA-N
XLogP3.53
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one
CID 178112189
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-(2-methoxyethyl)quinazoline-2,4-dione
CID 155365514
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one
CID 178112204
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(furan-2-yl)-1-methylquinazoline-2,4-dione
CID 155730255
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methyl-7-pyridin-4-ylquinazoline-2,4-dione
CID 155730212
7-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1-methylquinazoline-2,4-dione
CID 155365671
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-5-(2-methyl-1H-indol-6-yl)benzimidazol-2-one
CID 167419709
2-(difluoromethyl)-5-[6-[(5,6-dimethylbenzimidazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162767597
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407
(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 171513979
2-(difluoromethyl)-5-[6-[(2-methylpyrazol-3-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290154

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid (CID 178112061) is 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid is CC(C(=O)O)c1cnc(-c2ccccc2)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O.
What is the InChIKey of 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid?
The InChIKey is XUJPKSPNFRLACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-12(22(31)32)16-10-26-18(13-5-3-2-4-6-13)29(21(16)30)11-15-8-7-14(9-25-15)19-27-28-20(33-19)17(23)24/h2-10,12,17H,11H2,1H3,(H,31,32).
What are the key properties of 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid?
2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid has a molecular weight of 453.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-oxo-2-phenylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 178112061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).