(5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

C12H13F3N4O3 — CID 170339664

IUPAC(5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESNc1ccc(CC2(C(=O)O)C[C@H](C(F)(F)F)CNC2=O)nn1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)6-3-11(10(21)22,9(20)17-5-6)4-7-1-2-8(16)19-18-7/h1-2,6H,3-5H2,(H2,16,19)(H,17,20)(H,21,22)/t6-,11?/m0/s1
InChIKeyKAHCFNHIYPGSJO-OCAOPBLFSA-N
MW318.26 g/mol
LogP0.37
Rot. Bonds3

About (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

(5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 170339664) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
PubChem CID170339664
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name(5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
SMILESNc1ccc(CC2(C(=O)O)C[C@H](C(F)(F)F)CNC2=O)nn1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)6-3-11(10(21)22,9(20)17-5-6)4-7-1-2-8(16)19-18-7/h1-2,6H,3-5H2,(H2,16,19)(H,17,20)(H,21,22)/t6-,11?/m0/s1
InChIKeyKAHCFNHIYPGSJO-OCAOPBLFSA-N
XLogP0.37
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The IUPAC name of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (CID 170339664) is (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is Nc1ccc(CC2(C(=O)O)C[C@H](C(F)(F)F)CNC2=O)nn1.
What is the InChIKey of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
The InChIKey is KAHCFNHIYPGSJO-OCAOPBLFSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)6-3-11(10(21)22,9(20)17-5-6)4-7-1-2-8(16)19-18-7/h1-2,6H,3-5H2,(H2,16,19)(H,17,20)(H,21,22)/t6-,11?/m0/s1.
What are the key properties of (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?
(5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 318.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6-aminopyridazin-3-yl)methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 170339664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).