3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C23H22F2N6O3S — CID 59472011

IUPAC3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(F)c4)cnc3N)o2)c(F)c1
InChIInChI=1S/C23H22F2N6O3S/c1-12(2)35(32,33)19-7-5-14(9-17(19)25)18-11-28-21(26)20(29-18)23-31-30-22(34-23)15-6-4-13(10-27-3)8-16(15)24/h4-9,11-12,27H,10H2,1-3H3,(H2,26,28)
InChIKeyKBAMELJMXHAUOH-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.62
Rot. Bonds7

About 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 59472011) has the molecular formula C23H22F2N6O3S and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID59472011
Molecular FormulaC23H22F2N6O3S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(F)c4)cnc3N)o2)c(F)c1
InChIInChI=1S/C23H22F2N6O3S/c1-12(2)35(32,33)19-7-5-14(9-17(19)25)18-11-28-21(26)20(29-18)23-31-30-22(34-23)15-6-4-13(10-27-3)8-16(15)24/h4-9,11-12,27H,10H2,1-3H3,(H2,26,28)
InChIKeyKBAMELJMXHAUOH-UHFFFAOYSA-N
XLogP3.62
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 59472011) is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(F)c4)cnc3N)o2)c(F)c1.
What is the InChIKey of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is KBAMELJMXHAUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S/c1-12(2)35(32,33)19-7-5-14(9-17(19)25)18-11-28-21(26)20(29-18)23-31-30-22(34-23)15-6-4-13(10-27-3)8-16(15)24/h4-9,11-12,27H,10H2,1-3H3,(H2,26,28).
What are the key properties of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 500.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(3-fluoro-4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).