3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one

C20H27F2N5O3S — CID 171483381

IUPAC3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIInChI=1S/C20H27F2N5O3S/c1-4-9-31(29,30)26-7-5-15(6-8-26)24-20-23-11-17(22)18(25-20)14-10-16(21)19(28)27(12-14)13(2)3/h10-13,15H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyVAOXGASFAYLPJF-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.78
Rot. Bonds7

About 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one

3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 171483381) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
PubChem CID171483381
Molecular FormulaC20H27F2N5O3S
Molecular Weight455.53 g/mol
Exact Mass455.18
IUPAC Name3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIInChI=1S/C20H27F2N5O3S/c1-4-9-31(29,30)26-7-5-15(6-8-26)24-20-23-11-17(22)18(25-20)14-10-16(21)19(28)27(12-14)13(2)3/h10-13,15H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyVAOXGASFAYLPJF-UHFFFAOYSA-N
XLogP2.78
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (CID 171483381) is 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is CCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1.
What is the InChIKey of 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is VAOXGASFAYLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-4-9-31(29,30)26-7-5-15(6-8-26)24-20-23-11-17(22)18(25-20)14-10-16(21)19(28)27(12-14)13(2)3/h10-13,15H,4-9H2,1-3H3,(H,23,24,25).
What are the key properties of 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 455.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-fluoro-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).