3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one

C21H17ClFN5O2 — CID 142421587

IUPAC3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H17ClFN5O2/c1-12-6-7-24-19-17(12)20(29)28(11-25-19)10-16-26-18(27-30-16)13-8-21(23,9-13)14-2-4-15(22)5-3-14/h2-7,11,13H,8-10H2,1H3
InChIKeyGWJPNUWHPLJRLG-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.93
Rot. Bonds4

About 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one

3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 142421587) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
PubChem CID142421587
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H17ClFN5O2/c1-12-6-7-24-19-17(12)20(29)28(11-25-19)10-16-26-18(27-30-16)13-8-21(23,9-13)14-2-4-15(22)5-3-14/h2-7,11,13H,8-10H2,1H3
InChIKeyGWJPNUWHPLJRLG-UHFFFAOYSA-N
XLogP3.93
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (CID 142421587) is 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is Cc1ccnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GWJPNUWHPLJRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-12-6-7-24-19-17(12)20(29)28(11-25-19)10-16-26-18(27-30-16)13-8-21(23,9-13)14-2-4-15(22)5-3-14/h2-7,11,13H,8-10H2,1H3.
What are the key properties of 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 425.85 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142421587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).