(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one

C18H18F2N6O — CID 90654732

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one
SMILESCc1nnc2ccc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)nn12
InChIInChI=1S/C18H18F2N6O/c1-10-22-23-16-4-5-17(24-26(10)16)25-9-11(8-21)13(7-18(25)27)14-6-12(19)2-3-15(14)20/h2-6,11,13H,7-9,21H2,1H3/t11-,13-/m0/s1
InChIKeyDACGYEDTOZBRRS-AAEUAGOBSA-N
MW372.38 g/mol
LogP1.81
Rot. Bonds3

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one (PubChem CID 90654732) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one
PubChem CID90654732
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one
SMILESCc1nnc2ccc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)nn12
InChIInChI=1S/C18H18F2N6O/c1-10-22-23-16-4-5-17(24-26(10)16)25-9-11(8-21)13(7-18(25)27)14-6-12(19)2-3-15(14)20/h2-6,11,13H,7-9,21H2,1H3/t11-,13-/m0/s1
InChIKeyDACGYEDTOZBRRS-AAEUAGOBSA-N
XLogP1.81
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one (CID 90654732) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one is Cc1nnc2ccc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)nn12.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one?
The InChIKey is DACGYEDTOZBRRS-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H18F2N6O/c1-10-22-23-16-4-5-17(24-26(10)16)25-9-11(8-21)13(7-18(25)27)14-6-12(19)2-3-15(14)20/h2-6,11,13H,7-9,21H2,1H3/t11-,13-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one has a molecular weight of 372.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-2-one is sourced from PubChem (CID 90654732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).