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

C26H25F2N5O4S — CID 46831726

IUPAC3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CNCF)cc2F)no1
InChIInChI=1S/C26H25F2N5O4S/c27-15-30-13-16-1-6-20(21(28)11-16)22-12-24(37-33-22)25-26(29)31-14-23(32-25)17-2-4-18(5-3-17)38(34,35)19-7-9-36-10-8-19/h1-6,11-12,14,19,30H,7-10,13,15H2,(H2,29,31)
InChIKeyZNQCHQPIYTWDGW-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.16
Rot. Bonds8

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

3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 46831726) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID46831726
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC Name3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CNCF)cc2F)no1
InChIInChI=1S/C26H25F2N5O4S/c27-15-30-13-16-1-6-20(21(28)11-16)22-12-24(37-33-22)25-26(29)31-14-23(32-25)17-2-4-18(5-3-17)38(34,35)19-7-9-36-10-8-19/h1-6,11-12,14,19,30H,7-10,13,15H2,(H2,29,31)
InChIKeyZNQCHQPIYTWDGW-UHFFFAOYSA-N
XLogP4.16
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-[(fluoromethylamino)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-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 46831726) is 3-[3-[2-fluoro-4-[(fluoromethylamino)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-[(fluoromethylamino)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-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CNCF)cc2F)no1.
What is the InChIKey of 3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is ZNQCHQPIYTWDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c27-15-30-13-16-1-6-20(21(28)11-16)22-12-24(37-33-22)25-26(29)31-14-23(32-25)17-2-4-18(5-3-17)38(34,35)19-7-9-36-10-8-19/h1-6,11-12,14,19,30H,7-10,13,15H2,(H2,29,31).
What are the key properties of 3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[2-fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 541.58 g/mol, XLogP of 4.16, 8 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-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 46831726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).