5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one

C22H17FN6O3 — CID 146592166

IUPAC5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(-c2n[nH]c(=O)o2)ccc1-n1cccn1
InChIInChI=1S/C22H17FN6O3/c1-12(31-19-11-14-9-15(23)4-5-17(14)26-20(19)24)16-10-13(21-27-28-22(30)32-21)3-6-18(16)29-8-2-7-25-29/h2-12H,1H3,(H2,24,26)(H,28,30)/t12-/m0/s1
InChIKeyQNJJFFRNEGOPCS-LBPRGKRZSA-N
MW432.42 g/mol
LogP3.63
Rot. Bonds5

About 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 146592166) has the molecular formula C22H17FN6O3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID146592166
Molecular FormulaC22H17FN6O3
Molecular Weight432.42 g/mol
Exact Mass432.13
IUPAC Name5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(-c2n[nH]c(=O)o2)ccc1-n1cccn1
InChIInChI=1S/C22H17FN6O3/c1-12(31-19-11-14-9-15(23)4-5-17(14)26-20(19)24)16-10-13(21-27-28-22(30)32-21)3-6-18(16)29-8-2-7-25-29/h2-12H,1H3,(H2,24,26)(H,28,30)/t12-/m0/s1
InChIKeyQNJJFFRNEGOPCS-LBPRGKRZSA-N
XLogP3.63
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one (CID 146592166) is 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(-c2n[nH]c(=O)o2)ccc1-n1cccn1.
What is the InChIKey of 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is QNJJFFRNEGOPCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17FN6O3/c1-12(31-19-11-14-9-15(23)4-5-17(14)26-20(19)24)16-10-13(21-27-28-22(30)32-21)3-6-18(16)29-8-2-7-25-29/h2-12H,1H3,(H2,24,26)(H,28,30)/t12-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 432.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146592166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).