(3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one

C10H11F3N4O — CID 170340267

IUPAC(3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESNc1ccc(C[C@H]2C[C@@H](C(F)(F)F)NC2=O)nn1
InChIInChI=1S/C10H11F3N4O/c11-10(12,13)7-4-5(9(18)15-7)3-6-1-2-8(14)17-16-6/h1-2,5,7H,3-4H2,(H2,14,17)(H,15,18)/t5-,7-/m0/s1
InChIKeyORNSKGKJQFWZAE-FSPLSTOPSA-N
MW260.22 g/mol
LogP0.67
Rot. Bonds2

About (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one

(3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 170340267) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID170340267
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name(3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESNc1ccc(C[C@H]2C[C@@H](C(F)(F)F)NC2=O)nn1
InChIInChI=1S/C10H11F3N4O/c11-10(12,13)7-4-5(9(18)15-7)3-6-1-2-8(14)17-16-6/h1-2,5,7H,3-4H2,(H2,14,17)(H,15,18)/t5-,7-/m0/s1
InChIKeyORNSKGKJQFWZAE-FSPLSTOPSA-N
XLogP0.67
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one (CID 170340267) is (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one is Nc1ccc(C[C@H]2C[C@@H](C(F)(F)F)NC2=O)nn1.
What is the InChIKey of (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is ORNSKGKJQFWZAE-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H11F3N4O/c11-10(12,13)7-4-5(9(18)15-7)3-6-1-2-8(14)17-16-6/h1-2,5,7H,3-4H2,(H2,14,17)(H,15,18)/t5-,7-/m0/s1.
What are the key properties of (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
(3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 260.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(6-aminopyridazin-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 170340267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).