3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C25H26FN5O3S — CID 46831723

IUPAC3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)cc1
InChIInChI=1S/C25H26FN5O3S/c1-16(2)35(32,33)20-9-7-19(8-10-20)22-15-29-25(27)24(30-22)23-13-21(31-34-23)18-5-3-17(4-6-18)14-28-12-11-26/h3-10,13,15-16,28H,11-12,14H2,1-2H3,(H2,27,29)
InChIKeyFISDPRSUZMLNGR-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.29
Rot. Bonds9

About 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 46831723) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID46831723
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)cc1
InChIInChI=1S/C25H26FN5O3S/c1-16(2)35(32,33)20-9-7-19(8-10-20)22-15-29-25(27)24(30-22)23-13-21(31-34-23)18-5-3-17(4-6-18)14-28-12-11-26/h3-10,13,15-16,28H,11-12,14H2,1-2H3,(H2,27,29)
InChIKeyFISDPRSUZMLNGR-UHFFFAOYSA-N
XLogP4.29
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 46831723) is 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CNCCF)cc4)no3)n2)cc1.
What is the InChIKey of 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is FISDPRSUZMLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-16(2)35(32,33)20-9-7-19(8-10-20)22-15-29-25(27)24(30-22)23-13-21(31-34-23)18-5-3-17(4-6-18)14-28-12-11-26/h3-10,13,15-16,28H,11-12,14H2,1-2H3,(H2,27,29).
What are the key properties of 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 495.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-fluoroethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 46831723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).