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

C20H21F3N4OS — CID 144981392

IUPAC2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3
InChIInChI=1S/C20H21F3N4OS/c1-19(2,28)15-10-24-18(25-17(15)20(21,22)23)26-6-7-27-13(11-26)8-12-4-5-14(29-3)9-16(12)27/h4-5,8-10,28H,6-7,11H2,1-3H3
InChIKeyNSRIVTAJQCAZAS-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.42
Rot. Bonds3

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

2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (PubChem CID 144981392) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
PubChem CID144981392
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
SMILESCSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3
InChIInChI=1S/C20H21F3N4OS/c1-19(2,28)15-10-24-18(25-17(15)20(21,22)23)26-6-7-27-13(11-26)8-12-4-5-14(29-3)9-16(12)27/h4-5,8-10,28H,6-7,11H2,1-3H3
InChIKeyNSRIVTAJQCAZAS-UHFFFAOYSA-N
XLogP4.42
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol (CID 144981392) is 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is CSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)(C)O)c(C(F)(F)F)n1)C3.
What is the InChIKey of 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
The InChIKey is NSRIVTAJQCAZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-19(2,28)15-10-24-18(25-17(15)20(21,22)23)26-6-7-27-13(11-26)8-12-4-5-14(29-3)9-16(12)27/h4-5,8-10,28H,6-7,11H2,1-3H3.
What are the key properties of 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol?
2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol has a molecular weight of 422.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 144981392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).