[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone

C21H22ClFN6O4 — CID 118717775

IUPAC[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESN[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4ccccn4)CC3)no2)cc1F
InChIInChI=1S/C21H22ClFN6O4/c22-15-10-18(32-12-13(24)11-30)16(23)9-14(15)19-26-21(27-33-19)29-7-5-28(6-8-29)20(31)17-3-1-2-4-25-17/h1-4,9-10,13,30H,5-8,11-12,24H2/t13-/m0/s1
InChIKeyKVYCCNBXJFAKAY-ZDUSSCGKSA-N
MW476.90 g/mol
LogP1.58
Rot. Bonds7

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

[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 118717775) has the molecular formula C21H22ClFN6O4 and a molecular weight of 476.90 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]-pyridin-2-ylmethanone.

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]-pyridin-2-ylmethanone
PubChem CID118717775
Molecular FormulaC21H22ClFN6O4
Molecular Weight476.90 g/mol
Exact Mass476.14
IUPAC Name[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESN[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4ccccn4)CC3)no2)cc1F
InChIInChI=1S/C21H22ClFN6O4/c22-15-10-18(32-12-13(24)11-30)16(23)9-14(15)19-26-21(27-33-19)29-7-5-28(6-8-29)20(31)17-3-1-2-4-25-17/h1-4,9-10,13,30H,5-8,11-12,24H2/t13-/m0/s1
InChIKeyKVYCCNBXJFAKAY-ZDUSSCGKSA-N
XLogP1.58
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 51.58
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]-pyridin-2-ylmethanone 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]-pyridin-2-ylmethanone?
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]-pyridin-2-ylmethanone (CID 118717775) is [4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone.
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]-pyridin-2-ylmethanone?
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]-pyridin-2-ylmethanone is N[C@@H](CO)COc1cc(Cl)c(-c2nc(N3CCN(C(=O)c4ccccn4)CC3)no2)cc1F.
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]-pyridin-2-ylmethanone?
The InChIKey is KVYCCNBXJFAKAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClFN6O4/c22-15-10-18(32-12-13(24)11-30)16(23)9-14(15)19-26-21(27-33-19)29-7-5-28(6-8-29)20(31)17-3-1-2-4-25-17/h1-4,9-10,13,30H,5-8,11-12,24H2/t13-/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]-pyridin-2-ylmethanone?
[4-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 476.90 g/mol, XLogP of 1.58, 7 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]-pyridin-2-ylmethanone is sourced from PubChem (CID 118717775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).