3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine

C27H28F2N6O2S — CID 135270057

IUPAC3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2nnc(-c3nc(-c4ccc(SC5CCOCC5)cc4)cnc3N)o2)c(F)c1
InChIInChI=1S/C27H28F2N6O2S/c1-16(13-28)31-14-17-2-7-21(22(29)12-17)26-34-35-27(37-26)24-25(30)32-15-23(33-24)18-3-5-19(6-4-18)38-20-8-10-36-11-9-20/h2-7,12,15-16,20,31H,8-11,13-14H2,1H3,(H2,30,32)
InChIKeyOZPCYYBKJNGRNA-UHFFFAOYSA-N
MW538.62 g/mol
LogP5.30
Rot. Bonds9

About 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine

3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine (PubChem CID 135270057) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine
PubChem CID135270057
Molecular FormulaC27H28F2N6O2S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Name3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2nnc(-c3nc(-c4ccc(SC5CCOCC5)cc4)cnc3N)o2)c(F)c1
InChIInChI=1S/C27H28F2N6O2S/c1-16(13-28)31-14-17-2-7-21(22(29)12-17)26-34-35-27(37-26)24-25(30)32-15-23(33-24)18-3-5-19(6-4-18)38-20-8-10-36-11-9-20/h2-7,12,15-16,20,31H,8-11,13-14H2,1H3,(H2,30,32)
InChIKeyOZPCYYBKJNGRNA-UHFFFAOYSA-N
XLogP5.30
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine (CID 135270057) is 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine is CC(CF)NCc1ccc(-c2nnc(-c3nc(-c4ccc(SC5CCOCC5)cc4)cnc3N)o2)c(F)c1.
What is the InChIKey of 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine?
The InChIKey is OZPCYYBKJNGRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-16(13-28)31-14-17-2-7-21(22(29)12-17)26-34-35-27(37-26)24-25(30)32-15-23(33-24)18-3-5-19(6-4-18)38-20-8-10-36-11-9-20/h2-7,12,15-16,20,31H,8-11,13-14H2,1H3,(H2,30,32).
What are the key properties of 3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine?
3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine has a molecular weight of 538.62 g/mol, XLogP of 5.30, 9 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-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 135270057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).