[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol

C21H23F3N4O3S — CID 78164648

IUPAC[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCC(C)C1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4O3S/c1-12(2)18-17-8-13-4-5-15(32(3,30)31)9-16(13)27(17)6-7-28(18)20-25-10-14(11-29)19(26-20)21(22,23)24/h4-5,8-10,12,18,29H,6-7,11H2,1-3H3
InChIKeyAPIYYLWSPCYQEW-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.56
Rot. Bonds4

About [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol

[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 78164648) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID78164648
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCC(C)C1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C21H23F3N4O3S/c1-12(2)18-17-8-13-4-5-15(32(3,30)31)9-16(13)27(17)6-7-28(18)20-25-10-14(11-29)19(26-20)21(22,23)24/h4-5,8-10,12,18,29H,6-7,11H2,1-3H3
InChIKeyAPIYYLWSPCYQEW-UHFFFAOYSA-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 [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 78164648) is [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is CC(C)C1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1.
What is the InChIKey of [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is APIYYLWSPCYQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-12(2)18-17-8-13-4-5-15(32(3,30)31)9-16(13)27(17)6-7-28(18)20-25-10-14(11-29)19(26-20)21(22,23)24/h4-5,8-10,12,18,29H,6-7,11H2,1-3H3.
What are the key properties of [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
[2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-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 [2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 78164648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).