3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine

C25H26FN5O3S — CID 46833142

IUPAC3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(C(N)CF)cc4)no3)n2)cc1
InChIInChI=1S/C25H26FN5O3S/c1-3-15(2)35(32,33)19-10-8-18(9-11-19)22-14-29-25(28)24(30-22)23-12-21(31-34-23)17-6-4-16(5-7-17)20(27)13-26/h4-12,14-15,20H,3,13,27H2,1-2H3,(H2,28,29)
InChIKeyJJBPRLCLTDGTKJ-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.59
Rot. Bonds8

About 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 46833142) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID46833142
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(C(N)CF)cc4)no3)n2)cc1
InChIInChI=1S/C25H26FN5O3S/c1-3-15(2)35(32,33)19-10-8-18(9-11-19)22-14-29-25(28)24(30-22)23-12-21(31-34-23)17-6-4-16(5-7-17)20(27)13-26/h4-12,14-15,20H,3,13,27H2,1-2H3,(H2,28,29)
InChIKeyJJBPRLCLTDGTKJ-UHFFFAOYSA-N
XLogP4.59
TPSA137.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 46833142) is 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine is CCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(C(N)CF)cc4)no3)n2)cc1.
What is the InChIKey of 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is JJBPRLCLTDGTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-3-15(2)35(32,33)19-10-8-18(9-11-19)22-14-29-25(28)24(30-22)23-12-21(31-34-23)17-6-4-16(5-7-17)20(27)13-26/h4-12,14-15,20H,3,13,27H2,1-2H3,(H2,28,29).
What are the key properties of 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 495.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-butan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 46833142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).