5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one

C16H15ClFN5O3 — CID 169129045

IUPAC5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc([C@@H](F)[C@@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H15ClFN5O3/c1-8-11(19)6-20-23(16(8)25)7-12-21-15(22-26-12)13(18)14(24)9-2-4-10(17)5-3-9/h2-6,13-14,24H,7,19H2,1H3/t13-,14-/m0/s1
InChIKeyYALVRPPJEDOUCG-KBPBESRZSA-N
MW379.78 g/mol
LogP1.96
Rot. Bonds5

About 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one

5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (PubChem CID 169129045) has the molecular formula C16H15ClFN5O3 and a molecular weight of 379.78 g/mol. Its IUPAC name is 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
PubChem CID169129045
Molecular FormulaC16H15ClFN5O3
Molecular Weight379.78 g/mol
Exact Mass379.08
IUPAC Name5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
SMILESCc1c(N)cnn(Cc2nc([C@@H](F)[C@@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C16H15ClFN5O3/c1-8-11(19)6-20-23(16(8)25)7-12-21-15(22-26-12)13(18)14(24)9-2-4-10(17)5-3-9/h2-6,13-14,24H,7,19H2,1H3/t13-,14-/m0/s1
InChIKeyYALVRPPJEDOUCG-KBPBESRZSA-N
XLogP1.96
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The IUPAC name of 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one (CID 169129045) is 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one.
What is the SMILES notation for 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The canonical SMILES for 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is Cc1c(N)cnn(Cc2nc([C@@H](F)[C@@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
The InChIKey is YALVRPPJEDOUCG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H15ClFN5O3/c1-8-11(19)6-20-23(16(8)25)7-12-21-15(22-26-12)13(18)14(24)9-2-4-10(17)5-3-9/h2-6,13-14,24H,7,19H2,1H3/t13-,14-/m0/s1.
What are the key properties of 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one?
5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one has a molecular weight of 379.78 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-[(1R,2S)-2-(4-chlorophenyl)-1-fluoro-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one is sourced from PubChem (CID 169129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).