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

C27H29F2N5O3S — CID 46831427

IUPAC5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[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)cc1
InChIInChI=1S/C27H29F2N5O3S/c1-17(29)14-31-15-19-3-5-20(6-4-19)23-13-25(37-34-23)26-27(30)32-16-24(33-26)21-7-9-22(10-8-21)38(35,36)18(2)11-12-28/h3-10,13,16-18,31H,11-12,14-15H2,1-2H3,(H2,30,32)
InChIKeyVFIAPXKRHYRMPE-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.02
Rot. Bonds11

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

5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 46831427) has the molecular formula C27H29F2N5O3S and a molecular weight of 541.62 g/mol. Its IUPAC name is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[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-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
PubChem CID46831427
Molecular FormulaC27H29F2N5O3S
Molecular Weight541.62 g/mol
Exact Mass541.20
IUPAC Name5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[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)cc1
InChIInChI=1S/C27H29F2N5O3S/c1-17(29)14-31-15-19-3-5-20(6-4-19)23-13-25(37-34-23)26-27(30)32-16-24(33-26)21-7-9-22(10-8-21)38(35,36)18(2)11-12-28/h3-10,13,16-18,31H,11-12,14-15H2,1-2H3,(H2,30,32)
InChIKeyVFIAPXKRHYRMPE-UHFFFAOYSA-N
XLogP5.02
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.02
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-[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-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 46831427) is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[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-[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-[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)cc1.
What is the InChIKey of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
The InChIKey is VFIAPXKRHYRMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3S/c1-17(29)14-31-15-19-3-5-20(6-4-19)23-13-25(37-34-23)26-27(30)32-16-24(33-26)21-7-9-22(10-8-21)38(35,36)18(2)11-12-28/h3-10,13,16-18,31H,11-12,14-15H2,1-2H3,(H2,30,32).
What are the key properties of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?
5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 541.62 g/mol, XLogP of 5.02, 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-[4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 46831427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).