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

C28H29F2N5O4S — CID 59471676

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

3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59471676) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• PubChem CID: 59471676
• Molecular Formula: C28H29F2N5O4S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.19
• IUPAC Name: 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• SMILES: CC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)c(F)c1
• InChI: InChI=1S/C28H29F2N5O4S/c1-17(29)14-32-15-18-2-7-22(23(30)12-18)24-13-26(39-35-24)27-28(31)33-16-25(34-27)19-3-5-20(6-4-19)40(36,37)21-8-10-38-11-9-21/h2-7,12-13,16-17,21,32H,8-11,14-15H2,1H3,(H2,31,33)
• InChIKey: IHPKKYFKSMRCNU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 133.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

The IUPAC name of 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59471676) is 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

What is the SMILES notation for 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

The canonical SMILES for 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is CC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)c(F)c1.

What is the InChIKey of 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

The InChIKey is IHPKKYFKSMRCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-17(29)14-32-15-18-2-7-22(23(30)12-18)24-13-26(39-35-24)27-28(31)33-16-25(34-27)19-3-5-20(6-4-19)40(36,37)21-8-10-38-11-9-21/h2-7,12-13,16-17,21,32H,8-11,14-15H2,1H3,(H2,31,33).

What are the key properties of 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 569.63 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59471676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).