[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

C20H19F3N4O3S — CID 123190475

IUPAC[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESC=CC1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O3S/c1-3-14-16-9-12-8-13(11-28)17(31(2,29)30)10-15(12)26(16)6-7-27(14)19-24-5-4-18(25-19)20(21,22)23/h3-5,8-10,14,28H,1,6-7,11H2,2H3
InChIKeyXGZPRQGKOZDXEB-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.09
Rot. Bonds4

About [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (PubChem CID 123190475) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.

Molecular Properties

Compound Name[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
PubChem CID123190475
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESC=CC1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O3S/c1-3-14-16-9-12-8-13(11-28)17(31(2,29)30)10-15(12)26(16)6-7-27(14)19-24-5-4-18(25-19)20(21,22)23/h3-5,8-10,14,28H,1,6-7,11H2,2H3
InChIKeyXGZPRQGKOZDXEB-UHFFFAOYSA-N
XLogP3.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

{2-[(2r)-4-[4-(Hydroxymethyl)-3-(Methylsulfonyl)phenyl]-2-(Propan-2-Yl)piperazin-1-Yl]-4-(Trifluoromethyl)pyrimidin-5-Yl}methanol
CID 91827457
CID 118883505
CID 118883505
(R)-[1-Isopropyl-7-(methylsulfonyl)-2-[4-(trifluoromethyl)-2-pyrimidinyl]-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazin-8-yl]methanol
CID 71735263
(R)-(4-(3-isopropyl-4-(5-(prop-1-en-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)-2-(methylsulfonyl)phenyl)methanol
CID 118883435
1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 71722093
[(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 71722107
[(1S)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
CID 71735262
(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 71735265
2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736150
2-[2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736151
1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 71736312
1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]butan-1-ol
CID 71736316

Frequently Asked Questions

What is the IUPAC name of [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The IUPAC name of [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (CID 123190475) is [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.
What is the SMILES notation for [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The canonical SMILES for [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is C=CC1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The InChIKey is XGZPRQGKOZDXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-3-14-16-9-12-8-13(11-28)17(31(2,29)30)10-15(12)26(16)6-7-27(14)19-24-5-4-18(25-19)20(21,22)23/h3-5,8-10,14,28H,1,6-7,11H2,2H3.
What are the key properties of [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
[1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol has a molecular weight of 452.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethenyl-7-methylsulfonyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is sourced from PubChem (CID 123190475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).