[(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

C21H23F3N4O3S — CID 71735262

IUPAC[(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
SMILESCC(C)[C@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/m0/s1
InChIKeyXRWDAQASJVEARP-IBGZPJMESA-N
MW468.50 g/mol
LogP3.56
Rot. Bonds4

About [(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

[(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 (PubChem CID 71735262) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71735262
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name[(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
SMILESCC(C)[C@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/m0/s1
InChIKeyXRWDAQASJVEARP-IBGZPJMESA-N
XLogP3.56
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@H]1c2cc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of [(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?
The InChIKey is XRWDAQASJVEARP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-12(2)19-16-9-13-8-14(11-29)17(32(3,30)31)10-15(13)27(16)6-7-28(19)20-25-5-4-18(26-20)21(22,23)24/h4-5,8-10,12,19,29H,6-7,11H2,1-3H3/t19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71735262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).