2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine

C21H17ClF2N4O2 — CID 10002821

IUPAC2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
InChIInChI=1S/C21H17ClF2N4O2/c1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29/h2-10H,11-12H2,1H3,(H,25,26)
InChIKeyZCMMWOVFLLUFDU-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.61
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[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]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10002821) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[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]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10002821
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
InChIInChI=1S/C21H17ClF2N4O2/c1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29/h2-10H,11-12H2,1H3,(H,25,26)
InChIKeyZCMMWOVFLLUFDU-UHFFFAOYSA-N
XLogP4.61
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.61
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]-6-methyl-[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]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10002821) is 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[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]-6-methyl-[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]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine is Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is ZCMMWOVFLLUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29/h2-10H,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-[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]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 430.84 g/mol, XLogP of 4.61, 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]-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10002821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).