1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one

C23H22FN3O3S — CID 134216153

IUPAC1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1cccc(CCC(=O)c2ccc(-c3nc(C4CC4)cnc3N)cc2F)c1
InChIInChI=1S/C23H22FN3O3S/c1-31(29,30)17-4-2-3-14(11-17)5-10-21(28)18-9-8-16(12-19(18)24)22-23(25)26-13-20(27-22)15-6-7-15/h2-4,8-9,11-13,15H,5-7,10H2,1H3,(H2,25,26)
InChIKeyKMEPONRNFHQUFK-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one

1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one (PubChem CID 134216153) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one
PubChem CID134216153
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1cccc(CCC(=O)c2ccc(-c3nc(C4CC4)cnc3N)cc2F)c1
InChIInChI=1S/C23H22FN3O3S/c1-31(29,30)17-4-2-3-14(11-17)5-10-21(28)18-9-8-16(12-19(18)24)22-23(25)26-13-20(27-22)15-6-7-15/h2-4,8-9,11-13,15H,5-7,10H2,1H3,(H2,25,26)
InChIKeyKMEPONRNFHQUFK-UHFFFAOYSA-N
XLogP3.96
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one (CID 134216153) is 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one is CS(=O)(=O)c1cccc(CCC(=O)c2ccc(-c3nc(C4CC4)cnc3N)cc2F)c1.
What is the InChIKey of 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one?
The InChIKey is KMEPONRNFHQUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-31(29,30)17-4-2-3-14(11-17)5-10-21(28)18-9-8-16(12-19(18)24)22-23(25)26-13-20(27-22)15-6-7-15/h2-4,8-9,11-13,15H,5-7,10H2,1H3,(H2,25,26).
What are the key properties of 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one?
1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one has a molecular weight of 439.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 134216153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).