(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C20H19F3N4O2S — CID 90286694

IUPAC(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2csc(CC(F)(F)F)c2)C3=O)cn1
InChIInChI=1S/C20H19F3N4O2S/c1-12-7-25(11-24-12)16-3-4-17-19(29)26(13(2)8-27(17)18(16)28)9-14-5-15(30-10-14)6-20(21,22)23/h3-5,7,10-11,13H,6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyIRKUVVWKRSKWEO-CYBMUJFWSA-N
MW436.46 g/mol
LogP3.55
Rot. Bonds4

About (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 90286694) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID90286694
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2csc(CC(F)(F)F)c2)C3=O)cn1
InChIInChI=1S/C20H19F3N4O2S/c1-12-7-25(11-24-12)16-3-4-17-19(29)26(13(2)8-27(17)18(16)28)9-14-5-15(30-10-14)6-20(21,22)23/h3-5,7,10-11,13H,6,8-9H2,1-2H3/t13-/m1/s1
InChIKeyIRKUVVWKRSKWEO-CYBMUJFWSA-N
XLogP3.55
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 90286694) is (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)C[C@@H](C)N(Cc2csc(CC(F)(F)F)c2)C3=O)cn1.
What is the InChIKey of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is IRKUVVWKRSKWEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-12-7-25(11-24-12)16-3-4-17-19(29)26(13(2)8-27(17)18(16)28)9-14-5-15(30-10-14)6-20(21,22)23/h3-5,7,10-11,13H,6,8-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
(3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 436.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-7-(4-methylimidazol-1-yl)-2-[[5-(2,2,2-trifluoroethyl)thiophen-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 90286694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).