(2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid

C10H12ClFN4O2 — CID 155284662

IUPAC(2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CNc1ccc(Cl)nn1
InChIInChI=1S/C10H12ClFN4O2/c11-8-1-2-9(15-14-8)13-4-7-3-6(12)5-16(7)10(17)18/h1-2,6-7H,3-5H2,(H,13,15)(H,17,18)/t6-,7+/m1/s1
InChIKeyDLXALCXFSUADAS-RQJHMYQMSA-N
MW274.68 g/mol
LogP1.63
Rot. Bonds3

About (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 155284662) has the molecular formula C10H12ClFN4O2 and a molecular weight of 274.68 g/mol. Its IUPAC name is (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID155284662
Molecular FormulaC10H12ClFN4O2
Molecular Weight274.68 g/mol
Exact Mass274.06
IUPAC Name(2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](F)C[C@H]1CNc1ccc(Cl)nn1
InChIInChI=1S/C10H12ClFN4O2/c11-8-1-2-9(15-14-8)13-4-7-3-6(12)5-16(7)10(17)18/h1-2,6-7H,3-5H2,(H,13,15)(H,17,18)/t6-,7+/m1/s1
InChIKeyDLXALCXFSUADAS-RQJHMYQMSA-N
XLogP1.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 155284662) is (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](F)C[C@H]1CNc1ccc(Cl)nn1.
What is the InChIKey of (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is DLXALCXFSUADAS-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12ClFN4O2/c11-8-1-2-9(15-14-8)13-4-7-3-6(12)5-16(7)10(17)18/h1-2,6-7H,3-5H2,(H,13,15)(H,17,18)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 274.68 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155284662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).