2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine

C17H14ClFN4O3 — CID 86616888

IUPAC2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine
SMILESCc1nc(Cl)c([N+](=O)[O-])c(NCc2cc(-c3ccc(F)cc3)no2)c1C
InChIInChI=1S/C17H14ClFN4O3/c1-9-10(2)21-17(18)16(23(24)25)15(9)20-8-13-7-14(22-26-13)11-3-5-12(19)6-4-11/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyGPGMVFYGOULHIX-UHFFFAOYSA-N
MW376.78 g/mol
LogP4.67
Rot. Bonds5

About 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine

2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine (PubChem CID 86616888) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine
PubChem CID86616888
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine
SMILESCc1nc(Cl)c([N+](=O)[O-])c(NCc2cc(-c3ccc(F)cc3)no2)c1C
InChIInChI=1S/C17H14ClFN4O3/c1-9-10(2)21-17(18)16(23(24)25)15(9)20-8-13-7-14(22-26-13)11-3-5-12(19)6-4-11/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyGPGMVFYGOULHIX-UHFFFAOYSA-N
XLogP4.67
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine (CID 86616888) is 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine is Cc1nc(Cl)c([N+](=O)[O-])c(NCc2cc(-c3ccc(F)cc3)no2)c1C.
What is the InChIKey of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine?
The InChIKey is GPGMVFYGOULHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c1-9-10(2)21-17(18)16(23(24)25)15(9)20-8-13-7-14(22-26-13)11-3-5-12(19)6-4-11/h3-7H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine?
2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine has a molecular weight of 376.78 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5,6-dimethyl-3-nitropyridin-4-amine is sourced from PubChem (CID 86616888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).