6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one

C25H30FN3O3S — CID 137477893

IUPAC6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one
SMILESCC(C)C(CN1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C25H30FN3O3S/c1-17(2)22(16-28-11-13-29(14-12-28)33(3,31)32)20-9-10-24(27-25(20)30)19-8-7-18-5-4-6-23(26)21(18)15-19/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,27,30)
InChIKeyMVOUVMVMVNWNFV-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.65
Rot. Bonds6

About 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one

6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one (PubChem CID 137477893) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one
PubChem CID137477893
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one
SMILESCC(C)C(CN1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIInChI=1S/C25H30FN3O3S/c1-17(2)22(16-28-11-13-29(14-12-28)33(3,31)32)20-9-10-24(27-25(20)30)19-8-7-18-5-4-6-23(26)21(18)15-19/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,27,30)
InChIKeyMVOUVMVMVNWNFV-UHFFFAOYSA-N
XLogP3.65
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one?
The IUPAC name of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one (CID 137477893) is 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one is CC(C)C(CN1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O.
What is the InChIKey of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one?
The InChIKey is MVOUVMVMVNWNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-17(2)22(16-28-11-13-29(14-12-28)33(3,31)32)20-9-10-24(27-25(20)30)19-8-7-18-5-4-6-23(26)21(18)15-19/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,27,30).
What are the key properties of 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one?
6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one has a molecular weight of 471.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-fluoronaphthalen-2-yl)-3-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).