2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one

C18H18F3N5O3S — CID 163234194

IUPAC2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(=O)cc(C(F)(F)F)[nH]3)c2)CC1
InChIInChI=1S/C18H18F3N5O3S/c1-30(28,29)25-6-4-24(5-7-25)13-2-3-15-12(8-13)11-22-26(15)17-10-14(27)9-16(23-17)18(19,20)21/h2-3,8-11H,4-7H2,1H3,(H,23,27)
InChIKeyUETBXNJWHJYTFO-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.81
Rot. Bonds3

About 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one

2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 163234194) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID163234194
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESCS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(=O)cc(C(F)(F)F)[nH]3)c2)CC1
InChIInChI=1S/C18H18F3N5O3S/c1-30(28,29)25-6-4-24(5-7-25)13-2-3-15-12(8-13)11-22-26(15)17-10-14(27)9-16(23-17)18(19,20)21/h2-3,8-11H,4-7H2,1H3,(H,23,27)
InChIKeyUETBXNJWHJYTFO-UHFFFAOYSA-N
XLogP1.81
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one (CID 163234194) is 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one is CS(=O)(=O)N1CCN(c2ccc3c(cnn3-c3cc(=O)cc(C(F)(F)F)[nH]3)c2)CC1.
What is the InChIKey of 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is UETBXNJWHJYTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-30(28,29)25-6-4-24(5-7-25)13-2-3-15-12(8-13)11-22-26(15)17-10-14(27)9-16(23-17)18(19,20)21/h2-3,8-11H,4-7H2,1H3,(H,23,27).
What are the key properties of 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 441.44 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 163234194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).