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

C26H26FN5O4S — CID 59471896

IUPAC3-[3-[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)cc2)no1
InChIInChI=1S/C26H26FN5O4S/c27-16-29-14-17-1-3-18(4-2-17)22-13-24(36-32-22)25-26(28)30-15-23(31-25)19-5-7-20(8-6-19)37(33,34)21-9-11-35-12-10-21/h1-8,13,15,21,29H,9-12,14,16H2,(H2,28,30)
InChIKeyLFAIJEXEPRXOOW-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.02
Rot. Bonds8

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

3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59471896) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID59471896
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name3-[3-[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)cc2)no1
InChIInChI=1S/C26H26FN5O4S/c27-16-29-14-17-1-3-18(4-2-17)22-13-24(36-32-22)25-26(28)30-15-23(31-25)19-5-7-20(8-6-19)37(33,34)21-9-11-35-12-10-21/h1-8,13,15,21,29H,9-12,14,16H2,(H2,28,30)
InChIKeyLFAIJEXEPRXOOW-UHFFFAOYSA-N
XLogP4.02
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.02
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-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59471896) is 3-[3-[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-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[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)cc2)no1.
What is the InChIKey of 3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is LFAIJEXEPRXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c27-16-29-14-17-1-3-18(4-2-17)22-13-24(36-32-22)25-26(28)30-15-23(31-25)19-5-7-20(8-6-19)37(33,34)21-9-11-35-12-10-21/h1-8,13,15,21,29H,9-12,14,16H2,(H2,28,30).
What are the key properties of 3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 523.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59471896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).