(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol

C25H27FN6O4S — CID 59472300

IUPAC(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@@H](C)CO)cc4F)o3)n2)cc1
InChIInChI=1S/C25H27FN6O4S/c1-14(2)37(34,35)18-7-5-17(6-8-18)21-12-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(10-20(19)26)11-28-15(3)13-33/h4-10,12,14-15,28,33H,11,13H2,1-3H3,(H2,27,29)/t15-/m0/s1
InChIKeyVTZLKDZUOKGUPG-HNNXBMFYSA-N
MW526.59 g/mol
LogP3.23
Rot. Bonds9

About (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol

(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol (PubChem CID 59472300) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
PubChem CID59472300
Molecular FormulaC25H27FN6O4S
Molecular Weight526.59 g/mol
Exact Mass526.18
IUPAC Name(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@@H](C)CO)cc4F)o3)n2)cc1
InChIInChI=1S/C25H27FN6O4S/c1-14(2)37(34,35)18-7-5-17(6-8-18)21-12-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(10-20(19)26)11-28-15(3)13-33/h4-10,12,14-15,28,33H,11,13H2,1-3H3,(H2,27,29)/t15-/m0/s1
InChIKeyVTZLKDZUOKGUPG-HNNXBMFYSA-N
XLogP3.23
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol (CID 59472300) is (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CN[C@@H](C)CO)cc4F)o3)n2)cc1.
What is the InChIKey of (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol?
The InChIKey is VTZLKDZUOKGUPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-14(2)37(34,35)18-7-5-17(6-8-18)21-12-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(10-20(19)26)11-28-15(3)13-33/h4-10,12,14-15,28,33H,11,13H2,1-3H3,(H2,27,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol?
(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol has a molecular weight of 526.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol is sourced from PubChem (CID 59472300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).