(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one

C17H17FN6O — CID 129487277

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one
SMILESCc1nc2ccc(N[C@H]3CCN(Cc4ccc(F)cc4)C3=O)nn2n1
InChIInChI=1S/C17H17FN6O/c1-11-19-16-7-6-15(22-24(16)21-11)20-14-8-9-23(17(14)25)10-12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyROWMZFFLLJANOS-AWEZNQCLSA-N
MW340.36 g/mol
LogP1.78
Rot. Bonds4

About (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one

(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one (PubChem CID 129487277) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one
PubChem CID129487277
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one
SMILESCc1nc2ccc(N[C@H]3CCN(Cc4ccc(F)cc4)C3=O)nn2n1
InChIInChI=1S/C17H17FN6O/c1-11-19-16-7-6-15(22-24(16)21-11)20-14-8-9-23(17(14)25)10-12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyROWMZFFLLJANOS-AWEZNQCLSA-N
XLogP1.78
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one (CID 129487277) is (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one is Cc1nc2ccc(N[C@H]3CCN(Cc4ccc(F)cc4)C3=O)nn2n1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one?
The InChIKey is ROWMZFFLLJANOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN6O/c1-11-19-16-7-6-15(22-24(16)21-11)20-14-8-9-23(17(14)25)10-12-2-4-13(18)5-3-12/h2-7,14H,8-10H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one?
(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one has a molecular weight of 340.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 129487277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).