3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one

C13H21FN4O — CID 167301235

IUPAC3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one
SMILESCC(C)c1cnc(N2CCC(F)(CN)CC2)c(=O)[nH]1
InChIInChI=1S/C13H21FN4O/c1-9(2)10-7-16-11(12(19)17-10)18-5-3-13(14,8-15)4-6-18/h7,9H,3-6,8,15H2,1-2H3,(H,17,19)
InChIKeyVDVIADQVXNBIJZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.16
Rot. Bonds3

About 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one

3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one (PubChem CID 167301235) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one
PubChem CID167301235
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one
SMILESCC(C)c1cnc(N2CCC(F)(CN)CC2)c(=O)[nH]1
InChIInChI=1S/C13H21FN4O/c1-9(2)10-7-16-11(12(19)17-10)18-5-3-13(14,8-15)4-6-18/h7,9H,3-6,8,15H2,1-2H3,(H,17,19)
InChIKeyVDVIADQVXNBIJZ-UHFFFAOYSA-N
XLogP1.16
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one?
The IUPAC name of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one (CID 167301235) is 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one is CC(C)c1cnc(N2CCC(F)(CN)CC2)c(=O)[nH]1.
What is the InChIKey of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one?
The InChIKey is VDVIADQVXNBIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-9(2)10-7-16-11(12(19)17-10)18-5-3-13(14,8-15)4-6-18/h7,9H,3-6,8,15H2,1-2H3,(H,17,19).
What are the key properties of 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one?
3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one has a molecular weight of 268.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-4-fluoropiperidin-1-yl]-6-propan-2-yl-1H-pyrazin-2-one is sourced from PubChem (CID 167301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).