5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

C27H28F3N5O3S — CID 46831426

IUPAC5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILESCC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)CCF)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C27H28F3N5O3S/c1-16(29)13-32-14-18-3-8-21(22(30)11-18)23-12-25(38-35-23)26-27(31)33-15-24(34-26)19-4-6-20(7-5-19)39(36,37)17(2)9-10-28/h3-8,11-12,15-17,32H,9-10,13-14H2,1-2H3,(H2,31,33)
InChIKeyDERKPXVXMSLNFA-UHFFFAOYSA-N
MW559.61 g/mol
LogP5.16
Rot. Bonds11

About 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine

5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 46831426) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID46831426
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC Name5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
SMILESCC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)CCF)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C27H28F3N5O3S/c1-16(29)13-32-14-18-3-8-21(22(30)11-18)23-12-25(38-35-23)26-27(31)33-15-24(34-26)19-4-6-20(7-5-19)39(36,37)17(2)9-10-28/h3-8,11-12,15-17,32H,9-10,13-14H2,1-2H3,(H2,31,33)
InChIKeyDERKPXVXMSLNFA-UHFFFAOYSA-N
XLogP5.16
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The IUPAC name of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 46831426) is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The canonical SMILES for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is CC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)CCF)cc4)cnc3N)on2)c(F)c1.
What is the InChIKey of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is DERKPXVXMSLNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-16(29)13-32-14-18-3-8-21(22(30)11-18)23-12-25(38-35-23)26-27(31)33-15-24(34-26)19-4-6-20(7-5-19)39(36,37)17(2)9-10-28/h3-8,11-12,15-17,32H,9-10,13-14H2,1-2H3,(H2,31,33).
What are the key properties of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 559.61 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 46831426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).