(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C13H16ClFN4O2 — CID 155046955

IUPAC(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)O
InChIInChI=1S/C13H16ClFN4O2/c1-18(11-5-4-10(14)16-17-11)9-6-7-2-3-8(12(9)15)19(7)13(20)21/h4-5,7-9,12H,2-3,6H2,1H3,(H,20,21)/t7-,8+,9-,12+/m1/s1
InChIKeyYAKDRGAVJAVFIR-SREGZZRCSA-N
MW314.75 g/mol
LogP2.19
Rot. Bonds2

About (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155046955) has the molecular formula C13H16ClFN4O2 and a molecular weight of 314.75 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155046955
Molecular FormulaC13H16ClFN4O2
Molecular Weight314.75 g/mol
Exact Mass314.09
IUPAC Name(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)O
InChIInChI=1S/C13H16ClFN4O2/c1-18(11-5-4-10(14)16-17-11)9-6-7-2-3-8(12(9)15)19(7)13(20)21/h4-5,7-9,12H,2-3,6H2,1H3,(H,20,21)/t7-,8+,9-,12+/m1/s1
InChIKeyYAKDRGAVJAVFIR-SREGZZRCSA-N
XLogP2.19
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155046955) is (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)O.
What is the InChIKey of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YAKDRGAVJAVFIR-SREGZZRCSA-N. The full InChI is InChI=1S/C13H16ClFN4O2/c1-18(11-5-4-10(14)16-17-11)9-6-7-2-3-8(12(9)15)19(7)13(20)21/h4-5,7-9,12H,2-3,6H2,1H3,(H,20,21)/t7-,8+,9-,12+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155046955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).