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

C27H27F2N5O4S — CID 59471611

IUPAC3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C27H27F2N5O4S/c1-16(28)12-31-13-17-2-7-21(22(29)10-17)23-11-25(38-34-23)26-27(30)32-14-24(33-26)18-3-5-19(6-4-18)39(35,36)20-8-9-37-15-20/h2-7,10-11,14,16,20,31H,8-9,12-13,15H2,1H3,(H2,30,32)
InChIKeyYWAZWEMRCMVWEE-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.20
Rot. Bonds9

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

3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59471611) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID59471611
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Name3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C27H27F2N5O4S/c1-16(28)12-31-13-17-2-7-21(22(29)10-17)23-11-25(38-34-23)26-27(30)32-14-24(33-26)18-3-5-19(6-4-18)39(35,36)20-8-9-37-15-20/h2-7,10-11,14,16,20,31H,8-9,12-13,15H2,1H3,(H2,30,32)
InChIKeyYWAZWEMRCMVWEE-UHFFFAOYSA-N
XLogP4.20
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(oxolan-3-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-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59471611) is 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-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-(oxolan-3-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-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is CC(F)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)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-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is YWAZWEMRCMVWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-16(28)12-31-13-17-2-7-21(22(29)10-17)23-11-25(38-34-23)26-27(30)32-14-24(33-26)18-3-5-19(6-4-18)39(35,36)20-8-9-37-15-20/h2-7,10-11,14,16,20,31H,8-9,12-13,15H2,1H3,(H2,30,32).
What are the key properties of 3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 555.61 g/mol, XLogP of 4.20, 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-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59471611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).