4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate

C27H34FN5O4S — CID 162169656

About 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate

4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate (PubChem CID 162169656) has the molecular formula C27H34FN5O4S and a molecular weight of 543.67 g/mol. Its IUPAC name is 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate
• PubChem CID: 162169656
• Molecular Formula: C27H34FN5O4S
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.23
• IUPAC Name: 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)CC(C)(C)O)cc4)cnc3C)o2)c(F)c1.O.[H][H]
• InChI: InChI=1S/C27H30FN5O3S.H2O.H2/c1-16(13-27(3,4)34)37(35)20-9-7-19(8-10-20)23-15-30-17(2)24(31-23)26-33-32-25(36-26)21-11-6-18(14-29-5)12-22(21)28;;/h6-12,15-16,29,34H,13-14H2,1-5H3;1H2;1H
• InChIKey: CIDVEEPVBCNUHG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 145.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate?

The IUPAC name of 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate (CID 162169656) is 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate.

What is the SMILES notation for 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate?

The canonical SMILES for 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)CC(C)(C)O)cc4)cnc3C)o2)c(F)c1.O.[H][H].

What is the InChIKey of 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate?

The InChIKey is CIDVEEPVBCNUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S.H2O.H2/c1-16(13-27(3,4)34)37(35)20-9-7-19(8-10-20)23-15-30-17(2)24(31-23)26-33-32-25(36-26)21-11-6-18(14-29-5)12-22(21)28;;/h6-12,15-16,29,34H,13-14H2,1-5H3;1H2;1H.

What are the key properties of 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate?

4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate has a molecular weight of 543.67 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]phenyl]sulfinyl-2-methylpentan-2-ol;molecular hydrogen;hydrate is sourced from PubChem (CID 162169656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).