N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

C21H16F2N8O2 — CID 11744466

IUPACN-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILES[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
InChIInChI=1S/C21H16F2N8O2/c22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30/h1-10,13H,11-12H2,(H,24,25)
InChIKeyFUBQFHITWDEUOJ-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.63
Rot. Bonds7

About N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine

N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 11744466) has the molecular formula C21H16F2N8O2 and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID11744466
Molecular FormulaC21H16F2N8O2
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC NameN-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILES[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
InChIInChI=1S/C21H16F2N8O2/c22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30/h1-10,13H,11-12H2,(H,24,25)
InChIKeyFUBQFHITWDEUOJ-UHFFFAOYSA-N
XLogP2.63
TPSA121.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 11744466) is N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12.
What is the InChIKey of N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is FUBQFHITWDEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8O2/c22-21(23,17-7-3-4-10-31(17)32)12-25-20-19-16(8-9-24-20)33-18(27-19)11-14-5-1-2-6-15(14)30-13-26-28-29-30/h1-10,13H,11-12H2,(H,24,25).
What are the key properties of N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 450.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-2-[[2-(tetrazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 11744466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).