3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C22H22F2N6O3S2 — CID 59472103

IUPAC3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)F)s4)o3)n2)cc1
InChIInChI=1S/C22H22F2N6O3S2/c1-12(2)35(31,32)15-6-3-13(4-7-15)16-10-27-20(25)19(28-16)22-30-29-21(33-22)17-8-5-14(34-17)9-26-11-18(23)24/h3-8,10,12,18,26H,9,11H2,1-2H3,(H2,25,27)
InChIKeyIVNSWKQLZSZDDM-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.04
Rot. Bonds9

About 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 59472103) has the molecular formula C22H22F2N6O3S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID59472103
Molecular FormulaC22H22F2N6O3S2
Molecular Weight520.59 g/mol
Exact Mass520.12
IUPAC Name3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)F)s4)o3)n2)cc1
InChIInChI=1S/C22H22F2N6O3S2/c1-12(2)35(31,32)15-6-3-13(4-7-15)16-10-27-20(25)19(28-16)22-30-29-21(33-22)17-8-5-14(34-17)9-26-11-18(23)24/h3-8,10,12,18,26H,9,11H2,1-2H3,(H2,25,27)
InChIKeyIVNSWKQLZSZDDM-UHFFFAOYSA-N
XLogP4.04
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 59472103) is 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCC(F)F)s4)o3)n2)cc1.
What is the InChIKey of 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is IVNSWKQLZSZDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3S2/c1-12(2)35(31,32)15-6-3-13(4-7-15)16-10-27-20(25)19(28-16)22-30-29-21(33-22)17-8-5-14(34-17)9-26-11-18(23)24/h3-8,10,12,18,26H,9,11H2,1-2H3,(H2,25,27).
What are the key properties of 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 520.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[(2,2-difluoroethylamino)methyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 59472103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).