3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one

C17H18FN5O3S — CID 163234484

IUPAC3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3[nH]ccc(=O)c3F)c2)CC1
InChIInChI=1S/C17H18FN5O3S/c1-27(25,26)22-8-6-21(7-9-22)13-2-3-14-12(10-13)11-20-23(14)17-16(18)15(24)4-5-19-17/h2-5,10-11H,6-9H2,1H3,(H,19,24)
InChIKeyWOZUUTBNHJCYQR-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.93
Rot. Bonds3

About 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one

3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one (PubChem CID 163234484) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one
PubChem CID163234484
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3[nH]ccc(=O)c3F)c2)CC1
InChIInChI=1S/C17H18FN5O3S/c1-27(25,26)22-8-6-21(7-9-22)13-2-3-14-12(10-13)11-20-23(14)17-16(18)15(24)4-5-19-17/h2-5,10-11H,6-9H2,1H3,(H,19,24)
InChIKeyWOZUUTBNHJCYQR-UHFFFAOYSA-N
XLogP0.93
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one?
The IUPAC name of 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one (CID 163234484) is 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one is CS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3[nH]ccc(=O)c3F)c2)CC1.
What is the InChIKey of 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one?
The InChIKey is WOZUUTBNHJCYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-27(25,26)22-8-6-21(7-9-22)13-2-3-14-12(10-13)11-20-23(14)17-16(18)15(24)4-5-19-17/h2-5,10-11H,6-9H2,1H3,(H,19,24).
What are the key properties of 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one?
3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one has a molecular weight of 391.43 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-1H-pyridin-4-one is sourced from PubChem (CID 163234484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).