7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole

C20H21F3N4O2S — CID 78163994

IUPAC7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESCC(C)C1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3
InChIKeyHKNRVRUCDFTKQI-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.07
Rot. Bonds3

About 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole

7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole (PubChem CID 78163994) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole.

Molecular Properties

Compound Name7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
PubChem CID78163994
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
SMILESCC(C)C1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3
InChIKeyHKNRVRUCDFTKQI-UHFFFAOYSA-N
XLogP4.07
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The IUPAC name of 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole (CID 78163994) is 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole.
What is the SMILES notation for 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The canonical SMILES for 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole is CC(C)C1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
The InChIKey is HKNRVRUCDFTKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-12(2)18-16-10-13-4-5-14(30(3,28)29)11-15(13)26(16)8-9-27(18)19-24-7-6-17(25-19)20(21,22)23/h4-7,10-12,18H,8-9H2,1-3H3.
What are the key properties of 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole?
7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole has a molecular weight of 438.48 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole is sourced from PubChem (CID 78163994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).