methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C23H25F3N4O5S — CID 78164739

IUPACmethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C23H25F3N4O5S/c1-12(2)19-17-8-13-7-14(11-31)18(36(4,33)34)9-16(13)29(17)5-6-30(19)22-27-10-15(21(32)35-3)20(28-22)23(24,25)26/h7-10,12,19,31H,5-6,11H2,1-4H3
InChIKeyVYTOFOGQQWZMDN-UHFFFAOYSA-N
MW526.54 g/mol
LogP3.35
Rot. Bonds5

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

methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 78164739) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID78164739
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC Namemethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C23H25F3N4O5S/c1-12(2)19-17-8-13-7-14(11-31)18(36(4,33)34)9-16(13)29(17)5-6-30(19)22-27-10-15(21(32)35-3)20(28-22)23(24,25)26/h7-10,12,19,31H,5-6,11H2,1-4H3
InChIKeyVYTOFOGQQWZMDN-UHFFFAOYSA-N
XLogP3.35
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 78164739) is methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is VYTOFOGQQWZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-12(2)19-17-8-13-7-14(11-31)18(36(4,33)34)9-16(13)29(17)5-6-30(19)22-27-10-15(21(32)35-3)20(28-22)23(24,25)26/h7-10,12,19,31H,5-6,11H2,1-4H3.
What are the key properties of methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 526.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 78164739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).