3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one

C29H41F5N4O3 — CID 176690618

IUPAC3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one
SMILESCC(C)n1cc(CCN2CCC(F)C2)cc(F)c1=O.COC1CN(CCc2cn(C(C)C)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C15H21F3N2O2.C14H20F2N2O/c1-10(2)20-7-11(4-5-19-8-12(9-19)22-3)13(6-14(20)21)15(16,17)18;1-10(2)18-8-11(7-13(16)14(18)19)3-5-17-6-4-12(15)9-17/h6-7,10,12H,4-5,8-9H2,1-3H3;7-8,10,12H,3-6,9H2,1-2H3
InChIKeyPNVUFXFAUXATEA-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.48
Rot. Bonds9

About 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one

3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 176690618) has the molecular formula C29H41F5N4O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one
PubChem CID176690618
Molecular FormulaC29H41F5N4O3
Molecular Weight588.66 g/mol
Exact Mass588.31
IUPAC Name3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one
SMILESCC(C)n1cc(CCN2CCC(F)C2)cc(F)c1=O.COC1CN(CCc2cn(C(C)C)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C15H21F3N2O2.C14H20F2N2O/c1-10(2)20-7-11(4-5-19-8-12(9-19)22-3)13(6-14(20)21)15(16,17)18;1-10(2)18-8-11(7-13(16)14(18)19)3-5-17-6-4-12(15)9-17/h6-7,10,12H,4-5,8-9H2,1-3H3;7-8,10,12H,3-6,9H2,1-2H3
InChIKeyPNVUFXFAUXATEA-UHFFFAOYSA-N
XLogP4.48
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one (CID 176690618) is 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one is CC(C)n1cc(CCN2CCC(F)C2)cc(F)c1=O.COC1CN(CCc2cn(C(C)C)c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is PNVUFXFAUXATEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2.C14H20F2N2O/c1-10(2)20-7-11(4-5-19-8-12(9-19)22-3)13(6-14(20)21)15(16,17)18;1-10(2)18-8-11(7-13(16)14(18)19)3-5-17-6-4-12(15)9-17/h6-7,10,12H,4-5,8-9H2,1-3H3;7-8,10,12H,3-6,9H2,1-2H3.
What are the key properties of 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one?
3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 588.66 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-propan-2-ylpyridin-2-one;5-[2-(3-methoxyazetidin-1-yl)ethyl]-1-propan-2-yl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 176690618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).