3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid

C16H19F3N4O5 — CID 88870820

IUPAC3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid
SMILESCOc1ccc(N)c(N(C(=O)CC(=O)O)C2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C16H19F3N4O5/c1-28-11-3-2-10(20)14(21-11)23(12(24)8-13(25)26)9-4-6-22(7-5-9)15(27)16(17,18)19/h2-3,9H,4-8,20H2,1H3,(H,25,26)
InChIKeyQUKPHQDHRSGFMG-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.03
Rot. Bonds5

About 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid

3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid (PubChem CID 88870820) has the molecular formula C16H19F3N4O5 and a molecular weight of 404.35 g/mol. Its IUPAC name is 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid
PubChem CID88870820
Molecular FormulaC16H19F3N4O5
Molecular Weight404.35 g/mol
Exact Mass404.13
IUPAC Name3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid
SMILESCOc1ccc(N)c(N(C(=O)CC(=O)O)C2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C16H19F3N4O5/c1-28-11-3-2-10(20)14(21-11)23(12(24)8-13(25)26)9-4-6-22(7-5-9)15(27)16(17,18)19/h2-3,9H,4-8,20H2,1H3,(H,25,26)
InChIKeyQUKPHQDHRSGFMG-UHFFFAOYSA-N
XLogP1.03
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid (CID 88870820) is 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid is COc1ccc(N)c(N(C(=O)CC(=O)O)C2CCN(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is QUKPHQDHRSGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O5/c1-28-11-3-2-10(20)14(21-11)23(12(24)8-13(25)26)9-4-6-22(7-5-9)15(27)16(17,18)19/h2-3,9H,4-8,20H2,1H3,(H,25,26).
What are the key properties of 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid?
3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 404.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-methoxy-2-pyridinyl)-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 88870820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).