[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone

C23H26ClFN6O4 — CID 118717776

IUPAC[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone
SMILESCCc1cccnc1C(=O)N1CCN(c2noc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)n2)CC1
InChIInChI=1S/C23H26ClFN6O4/c1-2-14-4-3-5-27-20(14)22(33)30-6-8-31(9-7-30)23-28-21(35-29-23)16-10-18(25)19(11-17(16)24)34-13-15(26)12-32/h3-5,10-11,15,32H,2,6-9,12-13,26H2,1H3/t15-/m0/s1
InChIKeyOJHSIFDJDIZPRA-HNNXBMFYSA-N
MW504.95 g/mol
LogP2.15
Rot. Bonds8

About [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone

[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone (PubChem CID 118717776) has the molecular formula C23H26ClFN6O4 and a molecular weight of 504.95 g/mol. Its IUPAC name is [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone
PubChem CID118717776
Molecular FormulaC23H26ClFN6O4
Molecular Weight504.95 g/mol
Exact Mass504.17
IUPAC Name[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone
SMILESCCc1cccnc1C(=O)N1CCN(c2noc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)n2)CC1
InChIInChI=1S/C23H26ClFN6O4/c1-2-14-4-3-5-27-20(14)22(33)30-6-8-31(9-7-30)23-28-21(35-29-23)16-10-18(25)19(11-17(16)24)34-13-15(26)12-32/h3-5,10-11,15,32H,2,6-9,12-13,26H2,1H3/t15-/m0/s1
InChIKeyOJHSIFDJDIZPRA-HNNXBMFYSA-N
XLogP2.15
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone?
The IUPAC name of [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone (CID 118717776) is [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone is CCc1cccnc1C(=O)N1CCN(c2noc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)n2)CC1.
What is the InChIKey of [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone?
The InChIKey is OJHSIFDJDIZPRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26ClFN6O4/c1-2-14-4-3-5-27-20(14)22(33)30-6-8-31(9-7-30)23-28-21(35-29-23)16-10-18(25)19(11-17(16)24)34-13-15(26)12-32/h3-5,10-11,15,32H,2,6-9,12-13,26H2,1H3/t15-/m0/s1.
What are the key properties of [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone?
[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone has a molecular weight of 504.95 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-(3-ethyl-2-pyridinyl)methanone is sourced from PubChem (CID 118717776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).