4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid

C13H18F2N4O3 — CID 150117344

IUPAC4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid
SMILESCOc1cc(N)ncc1N1CCN(C(=O)O)C(CC(F)F)C1
InChIInChI=1S/C13H18F2N4O3/c1-22-10-5-12(16)17-6-9(10)18-2-3-19(13(20)21)8(7-18)4-11(14)15/h5-6,8,11H,2-4,7H2,1H3,(H2,16,17)(H,20,21)
InChIKeyDYNHXYIWGSOXRL-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.50
Rot. Bonds4

About 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid

4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid (PubChem CID 150117344) has the molecular formula C13H18F2N4O3 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid
PubChem CID150117344
Molecular FormulaC13H18F2N4O3
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid
SMILESCOc1cc(N)ncc1N1CCN(C(=O)O)C(CC(F)F)C1
InChIInChI=1S/C13H18F2N4O3/c1-22-10-5-12(16)17-6-9(10)18-2-3-19(13(20)21)8(7-18)4-11(14)15/h5-6,8,11H,2-4,7H2,1H3,(H2,16,17)(H,20,21)
InChIKeyDYNHXYIWGSOXRL-UHFFFAOYSA-N
XLogP1.50
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid (CID 150117344) is 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid is COc1cc(N)ncc1N1CCN(C(=O)O)C(CC(F)F)C1.
What is the InChIKey of 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid?
The InChIKey is DYNHXYIWGSOXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O3/c1-22-10-5-12(16)17-6-9(10)18-2-3-19(13(20)21)8(7-18)4-11(14)15/h5-6,8,11H,2-4,7H2,1H3,(H2,16,17)(H,20,21).
What are the key properties of 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid?
4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-4-methoxy-3-pyridinyl)-2-(2,2-difluoroethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 150117344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).