2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

C16H16F3N3O3 — CID 23000572

IUPAC2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C16H16F3N3O3/c1-2-10(15(23)24)11-6-7-20-14(13(11)17)21-9-16(18,19)12-5-3-4-8-22(12)25/h3-8,10H,2,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyYAGKGOHDQVTWBI-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.64
Rot. Bonds7

About 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (PubChem CID 23000572) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
PubChem CID23000572
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)c1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C16H16F3N3O3/c1-2-10(15(23)24)11-6-7-20-14(13(11)17)21-9-16(18,19)12-5-3-4-8-22(12)25/h3-8,10H,2,9H2,1H3,(H,20,21)(H,23,24)
InChIKeyYAGKGOHDQVTWBI-UHFFFAOYSA-N
XLogP2.64
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The IUPAC name of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (CID 23000572) is 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The canonical SMILES for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F.
What is the InChIKey of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
The InChIKey is YAGKGOHDQVTWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-2-10(15(23)24)11-6-7-20-14(13(11)17)21-9-16(18,19)12-5-3-4-8-22(12)25/h3-8,10H,2,9H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?
2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid has a molecular weight of 355.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is sourced from PubChem (CID 23000572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).