1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one

C18H25F2N5O2S — CID 143729984

IUPAC1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CSc1ncccn1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C18H25F2N5O2S/c19-18(20)5-4-15(26)24(12-18)10-13(21)9-16(27)25-8-1-3-14(25)11-28-17-22-6-2-7-23-17/h2,6-7,13-14H,1,3-5,8-12,21H2/t13-,14-/m0/s1
InChIKeySMEDEUJUSCMIGZ-KBPBESRZSA-N
MW413.49 g/mol
LogP1.53
Rot. Bonds7

About 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one

1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one (PubChem CID 143729984) has the molecular formula C18H25F2N5O2S and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one
PubChem CID143729984
Molecular FormulaC18H25F2N5O2S
Molecular Weight413.49 g/mol
Exact Mass413.17
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CSc1ncccn1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C18H25F2N5O2S/c19-18(20)5-4-15(26)24(12-18)10-13(21)9-16(27)25-8-1-3-14(25)11-28-17-22-6-2-7-23-17/h2,6-7,13-14H,1,3-5,8-12,21H2/t13-,14-/m0/s1
InChIKeySMEDEUJUSCMIGZ-KBPBESRZSA-N
XLogP1.53
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one (CID 143729984) is 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one is N[C@@H](CC(=O)N1CCC[C@H]1CSc1ncccn1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one?
The InChIKey is SMEDEUJUSCMIGZ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25F2N5O2S/c19-18(20)5-4-15(26)24(12-18)10-13(21)9-16(27)25-8-1-3-14(25)11-28-17-22-6-2-7-23-17/h2,6-7,13-14H,1,3-5,8-12,21H2/t13-,14-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one?
1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one has a molecular weight of 413.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[(2S)-2-(pyrimidin-2-ylsulfanylmethyl)pyrrolidin-1-yl]butyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 143729984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).