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

C19H25F2N5O3S — CID 171483370

IUPAC5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIInChI=1S/C19H25F2N5O3S/c1-4-30(28,29)25-7-5-14(6-8-25)23-19-22-10-16(21)17(24-19)13-9-15(20)18(27)26(11-13)12(2)3/h9-12,14H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyMKRAPPDOLMALNU-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.39
Rot. Bonds6

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

5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one (PubChem CID 171483370) has the molecular formula C19H25F2N5O3S and a molecular weight of 441.50 g/mol. Its IUPAC name is 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one
PubChem CID171483370
Molecular FormulaC19H25F2N5O3S
Molecular Weight441.50 g/mol
Exact Mass441.16
IUPAC Name5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1
InChIInChI=1S/C19H25F2N5O3S/c1-4-30(28,29)25-7-5-14(6-8-25)23-19-22-10-16(21)17(24-19)13-9-15(20)18(27)26(11-13)12(2)3/h9-12,14H,4-8H2,1-3H3,(H,22,23,24)
InChIKeyMKRAPPDOLMALNU-UHFFFAOYSA-N
XLogP2.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one (CID 171483370) is 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one is CCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c(=O)n(C(C)C)c3)n2)CC1.
What is the InChIKey of 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
The InChIKey is MKRAPPDOLMALNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O3S/c1-4-30(28,29)25-7-5-14(6-8-25)23-19-22-10-16(21)17(24-19)13-9-15(20)18(27)26(11-13)12(2)3/h9-12,14H,4-8H2,1-3H3,(H,22,23,24).
What are the key properties of 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one has a molecular weight of 441.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).