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

C20H15ClF2N4O2 — CID 11742672

IUPAC2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILES[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12
InChIInChI=1S/C20H15ClF2N4O2/c21-14-5-3-4-13(10-14)11-17-26-18-15(29-17)7-8-24-19(18)25-12-20(22,23)16-6-1-2-9-27(16)28/h1-10H,11-12H2,(H,24,25)
InChIKeyDCIWCRNLCDDMQZ-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.30
Rot. Bonds6

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

2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 11742672) has the molecular formula C20H15ClF2N4O2 and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID11742672
Molecular FormulaC20H15ClF2N4O2
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILES[O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12
InChIInChI=1S/C20H15ClF2N4O2/c21-14-5-3-4-13(10-14)11-17-26-18-15(29-17)7-8-24-19(18)25-12-20(22,23)16-6-1-2-9-27(16)28/h1-10H,11-12H2,(H,24,25)
InChIKeyDCIWCRNLCDDMQZ-UHFFFAOYSA-N
XLogP4.30
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 11742672) is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is DCIWCRNLCDDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2/c21-14-5-3-4-13(10-14)11-17-26-18-15(29-17)7-8-24-19(18)25-12-20(22,23)16-6-1-2-9-27(16)28/h1-10H,11-12H2,(H,24,25).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 416.82 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 11742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).