[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

C22H25F3N4O3S — CID 121427011

IUPAC[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESCc1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3S/c1-12(2)19-17-8-14-7-15(11-30)18(33(4,31)32)9-16(14)28(17)5-6-29(19)21-26-10-13(3)20(27-21)22(23,24)25/h7-10,12,19,30H,5-6,11H2,1-4H3/t19-/m1/s1
InChIKeyUFABSIHDTVYPDK-LJQANCHMSA-N
MW482.53 g/mol
LogP3.87
Rot. Bonds4

About [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol

[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (PubChem CID 121427011) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.

Molecular Properties

Compound Name[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
PubChem CID121427011
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol
SMILESCc1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3S/c1-12(2)19-17-8-14-7-15(11-30)18(33(4,31)32)9-16(14)28(17)5-6-29(19)21-26-10-13(3)20(27-21)22(23,24)25/h7-10,12,19,30H,5-6,11H2,1-4H3/t19-/m1/s1
InChIKeyUFABSIHDTVYPDK-LJQANCHMSA-N
XLogP3.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The IUPAC name of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol (CID 121427011) is [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol.
What is the SMILES notation for [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The canonical SMILES for [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is Cc1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
The InChIKey is UFABSIHDTVYPDK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-12(2)19-17-8-14-7-15(11-30)18(33(4,31)32)9-16(14)28(17)5-6-29(19)21-26-10-13(3)20(27-21)22(23,24)25/h7-10,12,19,30H,5-6,11H2,1-4H3/t19-/m1/s1.
What are the key properties of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol?
[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol has a molecular weight of 482.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-8-yl]methanol is sourced from PubChem (CID 121427011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).