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

C14H12F3N3O3 — CID 23000586

IUPAC2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C14H12F3N3O3/c15-12-9(7-11(21)22)4-5-18-13(12)19-8-14(16,17)10-3-1-2-6-20(10)23/h1-6H,7-8H2,(H,18,19)(H,21,22)
InChIKeyIPTRXHQBCPXDEQ-UHFFFAOYSA-N
MW327.26 g/mol
LogP1.69
Rot. Bonds6

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

2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid (PubChem CID 23000586) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid
PubChem CID23000586
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F
InChIInChI=1S/C14H12F3N3O3/c15-12-9(7-11(21)22)4-5-18-13(12)19-8-14(16,17)10-3-1-2-6-20(10)23/h1-6H,7-8H2,(H,18,19)(H,21,22)
InChIKeyIPTRXHQBCPXDEQ-UHFFFAOYSA-N
XLogP1.69
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 51.69
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]acetic acid?
The IUPAC name of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid (CID 23000586) is 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic 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]acetic acid?
The canonical SMILES for 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid is O=C(O)Cc1ccnc(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]acetic acid?
The InChIKey is IPTRXHQBCPXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-12-9(7-11(21)22)4-5-18-13(12)19-8-14(16,17)10-3-1-2-6-20(10)23/h1-6H,7-8H2,(H,18,19)(H,21,22).
What are the key properties of 2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid?
2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetic acid has a molecular weight of 327.26 g/mol, XLogP of 1.69, 6 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]acetic acid is sourced from PubChem (CID 23000586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).