5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C23H22ClFN6O3S — CID 59472380

IUPAC5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(Cl)c4)cnc3N)o2)c(F)c1
InChIInChI=1S/C23H22ClFN6O3S/c1-12(2)35(32,33)19-7-5-14(9-16(19)24)18-11-28-21(26)20(29-18)23-31-30-22(34-23)15-6-4-13(10-27-3)8-17(15)25/h4-9,11-12,27H,10H2,1-3H3,(H2,26,28)
InChIKeyFFGFXLZPYVUFPD-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.14
Rot. Bonds7

About 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 59472380) has the molecular formula C23H22ClFN6O3S and a molecular weight of 516.99 g/mol. Its IUPAC name is 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
PubChem CID59472380
Molecular FormulaC23H22ClFN6O3S
Molecular Weight516.99 g/mol
Exact Mass516.11
IUPAC Name5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(Cl)c4)cnc3N)o2)c(F)c1
InChIInChI=1S/C23H22ClFN6O3S/c1-12(2)35(32,33)19-7-5-14(9-16(19)24)18-11-28-21(26)20(29-18)23-31-30-22(34-23)15-6-4-13(10-27-3)8-17(15)25/h4-9,11-12,27H,10H2,1-3H3,(H2,26,28)
InChIKeyFFGFXLZPYVUFPD-UHFFFAOYSA-N
XLogP4.14
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine
CID 153221613
1-[3-fluoro-4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 158106761
5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen
CID 157359476
(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
CID 59472300
3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 141472952
1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
CID 157382119
1-[4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 159361334
3-[5-[2-fluoro-4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 59472024
5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59471877
5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59471933
5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59472407
2-[[4-[5-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
CID 135270415

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The IUPAC name of 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 59472380) is 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.
What is the SMILES notation for 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The canonical SMILES for 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(Cl)c4)cnc3N)o2)c(F)c1.
What is the InChIKey of 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The InChIKey is FFGFXLZPYVUFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3S/c1-12(2)35(32,33)19-7-5-14(9-16(19)24)18-11-28-21(26)20(29-18)23-31-30-22(34-23)15-6-4-13(10-27-3)8-17(15)25/h4-9,11-12,27H,10H2,1-3H3,(H2,26,28).
What are the key properties of 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 516.99 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 59472380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).