2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one

C26H26F3N5O3S — CID 167518500

IUPAC2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESCc1c2cc(N3CCN(S(C)(=O)=O)C[C@H]3Cc3ccccc3)ccc2nn1-c1cc(=O)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C26H26F3N5O3S/c1-17-22-13-19(8-9-23(22)31-34(17)25-15-21(35)14-24(30-25)26(27,28)29)33-11-10-32(38(2,36)37)16-20(33)12-18-6-4-3-5-7-18/h3-9,13-15,20H,10-12,16H2,1-2H3,(H,30,35)/t20-/m1/s1
InChIKeyFZJCCZPFJDWCPP-HXUWFJFHSA-N
MW545.59 g/mol
LogP3.73
Rot. Bonds5

About 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one

2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 167518500) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID167518500
Molecular FormulaC26H26F3N5O3S
Molecular Weight545.59 g/mol
Exact Mass545.17
IUPAC Name2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESCc1c2cc(N3CCN(S(C)(=O)=O)C[C@H]3Cc3ccccc3)ccc2nn1-c1cc(=O)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C26H26F3N5O3S/c1-17-22-13-19(8-9-23(22)31-34(17)25-15-21(35)14-24(30-25)26(27,28)29)33-11-10-32(38(2,36)37)16-20(33)12-18-6-4-3-5-7-18/h3-9,13-15,20H,10-12,16H2,1-2H3,(H,30,35)/t20-/m1/s1
InChIKeyFZJCCZPFJDWCPP-HXUWFJFHSA-N
XLogP3.73
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one (CID 167518500) is 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one is Cc1c2cc(N3CCN(S(C)(=O)=O)C[C@H]3Cc3ccccc3)ccc2nn1-c1cc(=O)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is FZJCCZPFJDWCPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-17-22-13-19(8-9-23(22)31-34(17)25-15-21(35)14-24(30-25)26(27,28)29)33-11-10-32(38(2,36)37)16-20(33)12-18-6-4-3-5-7-18/h3-9,13-15,20H,10-12,16H2,1-2H3,(H,30,35)/t20-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one?
2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 545.59 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]-3-methylindazol-2-yl]-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 167518500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).