N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C21H20FN5O2 — CID 44821979

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCCn1ncc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1C
InChIInChI=1S/C21H20FN5O2/c1-4-27-13(3)15(11-24-27)10-23-20(28)17-9-18(14-5-7-16(22)8-6-14)25-21-19(17)12(2)26-29-21/h5-9,11H,4,10H2,1-3H3,(H,23,28)
InChIKeyXVZKWAHZPSPYFI-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.79
Rot. Bonds5

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 44821979) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID44821979
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCCn1ncc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1C
InChIInChI=1S/C21H20FN5O2/c1-4-27-13(3)15(11-24-27)10-23-20(28)17-9-18(14-5-7-16(22)8-6-14)25-21-19(17)12(2)26-29-21/h5-9,11H,4,10H2,1-3H3,(H,23,28)
InChIKeyXVZKWAHZPSPYFI-UHFFFAOYSA-N
XLogP3.79
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 44821979) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CCn1ncc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is XVZKWAHZPSPYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-4-27-13(3)15(11-24-27)10-23-20(28)17-9-18(14-5-7-16(22)8-6-14)25-21-19(17)12(2)26-29-21/h5-9,11H,4,10H2,1-3H3,(H,23,28).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 44821979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).