1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one

C12H17F2N3O — CID 137449496

IUPAC1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one
SMILESCNc1cccn([C@H]2CCN(C)CC2(F)F)c1=O
InChIInChI=1S/C12H17F2N3O/c1-15-9-4-3-6-17(11(9)18)10-5-7-16(2)8-12(10,13)14/h3-4,6,10,15H,5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNZRMHWHDYZZULQ-JTQLQIEISA-N
MW257.28 g/mol
LogP1.40
Rot. Bonds2

About 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one

1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one (PubChem CID 137449496) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one.

Molecular Properties

Compound Name1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one
PubChem CID137449496
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one
SMILESCNc1cccn([C@H]2CCN(C)CC2(F)F)c1=O
InChIInChI=1S/C12H17F2N3O/c1-15-9-4-3-6-17(11(9)18)10-5-7-16(2)8-12(10,13)14/h3-4,6,10,15H,5,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNZRMHWHDYZZULQ-JTQLQIEISA-N
XLogP1.40
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one?
The IUPAC name of 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one (CID 137449496) is 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one.
What is the SMILES notation for 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one?
The canonical SMILES for 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one is CNc1cccn([C@H]2CCN(C)CC2(F)F)c1=O.
What is the InChIKey of 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one?
The InChIKey is NZRMHWHDYZZULQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-15-9-4-3-6-17(11(9)18)10-5-7-16(2)8-12(10,13)14/h3-4,6,10,15H,5,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one?
1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one has a molecular weight of 257.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one is sourced from PubChem (CID 137449496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).